2-(3-chlorophenyl)-N-(4-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 496175
• 分子式: C29H33ClN4O
• 平均质量: 489.05152
• 单一同位素质量: 488.23428938
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(N2CCC(CC2)c2ccncc2)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C29H33ClN4O/c30-25-3-1-2-22(20-25)21-29(35)32-26-4-6-27(7-5-26)34-18-12-28(13-19-34)33-16-10-24(11-17-33)23-8-14-31-15-9-23/h1-9,14-15,20,24,28H,10-13,16-19,21H2,(H,32,35)
• InChIKey: JJAMEFVGUYFODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-(4-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-(4-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: 2-(3-chlorophenyl)-N-{4-[4-(4-pyridinyl)-1,4'-bipiperidin-1'-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.492954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3198843
• LogD (pH = 7.4): 2.7228432
• Log P: 4.8377075
• 摩尔折射率: 144.9561 cm^3
• 极化性: 54.907608 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.65
• LOG S: -7.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6