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

• ChemBase编号: 570318
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1ccccn1)NCc1cccnc1
• InChI: InChI=1S/C24H31N5O2/c30-23(16-21-5-1-2-11-26-21)29-14-8-22(9-15-29)28-12-6-20(7-13-28)24(31)27-18-19-4-3-10-25-17-19/h1-5,10-11,17,20,22H,6-9,12-16,18H2,(H,27,31)
• InChIKey: DXNMSABSCFDQTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.4110082
• Log P: 0.44303244
• 摩尔折射率: 119.4599 cm^3
• 极化性: 46.388306 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.485263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9662292

Provided by Chembridge

• Log P: 0.15
• LOG S: -3.1
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1