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

• ChemBase编号: 593628
• 分子式: C33H40ClFN4O3
• 平均质量: 595.1471032
• 单一同位素质量: 594.27729706
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)Nc2c(cc(cc2)OC)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C33H40ClFN4O3/c1-41-27-12-13-29(32(21-27)42-2)36-33(40)14-9-25-23-37(22-24-7-10-26(34)11-8-24)16-15-30(25)38-17-19-39(20-18-38)31-6-4-3-5-28(31)35/h3-8,10-13,21,25,30H,9,14-20,22-23H2,1-2H3,(H,36,40)/t25-,30+/m0/s1
• InChIKey: PZMWIMUSUDMTPQ-SETSBSEESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 4.36
• LOG S: -6.73

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 12.809357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.812451
• LogD (pH = 7.4): 4.2978563
• Log P: 5.5936136
• 摩尔折射率: 168.1091 cm^3
• 极化性: 63.942955 Å^3
• 极化表面积: 57.28 Å^2