N-(pyridin-2-ylmethyl)-4-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 841822
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N1(C(Cc2cnccc2)C)CCC(CC1)Oc1ccc(C(=O)NCc2ncccc2)cc1
• Canonical SMILES: CC(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O2/c1-20(17-21-5-4-13-27-18-21)30-15-11-25(12-16-30)32-24-9-7-22(8-10-24)26(31)29-19-23-6-2-3-14-28-23/h2-10,13-14,18,20,25H,11-12,15-17,19H2,1H3,(H,29,31)
• InChIKey: DWQLBKOAXWIYKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-4-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-4-({1-[1-(pyridin-3-yl)propan-2-yl]piperidin-4-yl}oxy)benzamide
• 别名: 4-({1-[1-methyl-2-(3-pyridinyl)ethyl]-4-piperidinyl}oxy)-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31055993
• LogD (pH = 7.4): 1.4367181
• Log P: 2.7170064
• 摩尔折射率: 125.5104 cm^3
• 极化性: 48.522808 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.69
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8