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

• ChemBase编号: 696419
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H37N5O/c1-26-13-6-21(7-14-26)25-23(29)20-3-2-12-28(18-20)22-8-15-27(16-9-22)17-19-4-10-24-11-5-19/h4-5,10-11,20-22H,2-3,6-9,12-18H2,1H3,(H,25,29)
• InChIKey: HLNMZRFUCHNTFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.951515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.2152977
• LogD (pH = 7.4): -3.4783614
• Log P: 0.39633396
• 摩尔折射率: 118.2928 cm^3
• 极化性: 46.183098 Å^3
• 极化表面积: 51.71 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.43
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5