1-[(3-chlorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 363042
• 分子式: C24H24ClN3O2
• 平均质量: 421.91926
• 单一同位素质量: 421.1557047
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C24H24ClN3O2/c25-20-4-1-3-18(15-20)17-28-13-10-19(11-14-28)24(29)27-21-6-8-22(9-7-21)30-23-5-2-12-26-16-23/h1-9,12,15-16,19H,10-11,13-14,17H2,(H,27,29)
• InChIKey: ABNMZNNIXXMZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7891296
• LogD (pH = 7.4): 3.6005023
• Log P: 4.3087144
• 摩尔折射率: 120.1486 cm^3
• 极化性: 46.09441 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.96
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6