1-[(3-chlorophenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 389578
• 分子式: C24H24ClN3O2
• 平均质量: 421.91926
• 单一同位素质量: 421.1557047
• SMILES: C(=O)(C1CN(Cc2cc(Cl)ccc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H24ClN3O2/c25-20-8-3-6-18(14-20)16-28-13-5-7-19(17-28)24(29)27-22-10-1-2-11-23(22)30-21-9-4-12-26-15-21/h1-4,6,8-12,14-15,19H,5,7,13,16-17H2,(H,27,29)
• InChIKey: JWJXQLGROHUBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8555968
• LogD (pH = 7.4): 3.6734695
• Log P: 4.464622
• 摩尔折射率: 119.9946 cm^3
• 极化性: 46.09633 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: 4.53
• LOG S: -5.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6