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

• ChemBase编号: 540191
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C2CCN(CC2)C(C)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(C)C)NCc1cccnc1
• InChI: InChI=1S/C20H32N4O/c1-16(2)23-12-7-19(8-13-23)24-10-5-18(6-11-24)20(25)22-15-17-4-3-9-21-14-17/h3-4,9,14,16,18-19H,5-8,10-13,15H2,1-2H3,(H,22,25)
• InChIKey: ZMDUSRZILKEUEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5471573
• LogD (pH = 7.4): -1.923931
• Log P: 0.9870034
• 摩尔折射率: 102.1631 cm^3
• 极化性: 39.85927 Å^3
• 极化表面积: 48.47 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: 0.32
• LOG S: -1.87
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4