3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]propanamide

• ChemBase编号: 321748
• 分子式: C34H42F2N4O3
• 平均质量: 592.7190864
• 单一同位素质量: 592.32249766
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC(=O)NCc2cc(F)ccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1cccc(c1OC)CN1CC[C@H]([C@H](C1)CCC(=O)NCc1cccc(c1)F)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C34H42F2N4O3/c1-42-32-12-6-8-27(34(32)43-2)24-38-16-15-30(39-17-19-40(20-18-39)31-11-4-3-10-29(31)36)26(23-38)13-14-33(41)37-22-25-7-5-9-28(35)21-25/h3-12,21,26,30H,13-20,22-24H2,1-2H3,(H,37,41)/t26-,30+/m0/s1
• InChIKey: HRIGCYVARMDCJK-FREGXXQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(3-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.851993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98855823
• LogD (pH = 7.4): 3.5130544
• Log P: 4.8391757
• 摩尔折射率: 166.5749 cm^3
• 极化性: 63.58666 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.97
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9