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

• ChemBase编号: 555018
• 分子式: C31H34ClF3N4O
• 平均质量: 571.0760696
• 单一同位素质量: 570.23732407
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)Nc2cc(c(cc2)F)F)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C31H34ClF3N4O/c32-24-8-5-22(6-9-24)20-37-14-13-29(38-15-17-39(18-16-38)30-4-2-1-3-27(30)34)23(21-37)7-12-31(40)36-25-10-11-26(33)28(35)19-25/h1-6,8-11,19,23,29H,7,12-18,20-21H2,(H,36,40)/t23-,29+/m0/s1
• InChIKey: PRDCGFREYPOEBW-MUAVYFROSA-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-(3,4-difluorophenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(3,4-difluorophenyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(4-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(3,4-difluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.88355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.413197
• LogD (pH = 7.4): 4.8986034
• Log P: 6.19436
• 摩尔折射率: 155.6155 cm^3
• 极化性: 58.253895 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.41
• LOG S: -7.68
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8