1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 680129
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(C2CCN(CC2)Cc2ccc(cc2)OC)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H34N4O2/c1-31-24-6-4-20(5-7-24)19-28-13-10-23(11-14-28)29-15-8-22(9-16-29)25(30)27-18-21-3-2-12-26-17-21/h2-7,12,17,22-23H,8-11,13-16,18-19H2,1H3,(H,27,30)
• InChIKey: BZHIWNYWEHPZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(4-methoxybenzyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 极化性: 48.286293 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.451838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.076424
• LogD (pH = 7.4): -0.7944053
• Log P: 1.7804222
• 摩尔折射率: 124.0715 cm^3

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.61