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

• ChemBase编号: 375553
• 分子式: C30H36N4O
• 平均质量: 468.63304
• 单一同位素质量: 468.28891179
• SMILES: N1(CC(c2cc(ccc2)C)CCC1)C1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C30H36N4O/c1-23-5-2-7-26(19-23)27-8-4-16-34(22-27)29-13-17-33(18-14-29)28-11-9-25(10-12-28)30(35)32-21-24-6-3-15-31-20-24/h2-3,5-7,9-12,15,19-20,27,29H,4,8,13-14,16-18,21-22H2,1H3,(H,32,35)
• InChIKey: JQIXPBKIRGSKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3-methylphenyl)piperidin-1-yl]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-{4-[3-(3-methylphenyl)piperidin-1-yl]piperidin-1-yl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-[3-(3-methylphenyl)-1,4'-bipiperidin-1'-yl]-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.60746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0395299
• LogD (pH = 7.4): 2.167591
• Log P: 4.5517774
• 摩尔折射率: 144.1183 cm^3
• 极化性: 54.62776 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: 4.74
• LOG S: -7.57
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6