1-[1-(2-methylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 452897
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1C)NCc1cccnc1
• InChI: InChI=1S/C25H32N4O2/c1-19-5-2-3-7-23(19)25(31)29-15-10-22(11-16-29)28-13-8-21(9-14-28)24(30)27-18-20-6-4-12-26-17-20/h2-7,12,17,21-22H,8-11,13-16,18H2,1H3,(H,27,30)
• InChIKey: ZJECBPQLRIXAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2-methylbenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzoyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5699735
• LogD (pH = 7.4): -0.03501679
• Log P: 1.8081106
• 摩尔折射率: 122.9786 cm^3
• 极化性: 46.993935 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5