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

• ChemBase编号: 662366
• 分子式: C34H43FN4O4
• 平均质量: 590.7280232
• 单一同位素质量: 590.3268341
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC(=O)Nc2cc(OC)ccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@H](C1)CCC(=O)Nc1cccc(c1)OC)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C34H43FN4O4/c1-41-28-10-7-9-27(22-28)36-33(40)15-14-25-23-37(24-26-8-6-13-32(42-2)34(26)43-3)17-16-30(25)38-18-20-39(21-19-38)31-12-5-4-11-29(31)35/h4-13,22,25,30H,14-21,23-24H2,1-3H3,(H,36,40)/t25-,30+/m0/s1
• InChIKey: CSMLJHKSJPFNKS-SETSBSEESA-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-methoxyphenyl)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-methoxyphenyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785083
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.98128057
• LogD (pH = 7.4): 3.5057764
• Log P: 4.8318977
• 摩尔折射率: 169.7675 cm^3
• 极化性: 64.59518 Å^3
• 极化表面积: 66.51 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: 6
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.68
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 8