1-[1-(2-phenylethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 615186
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: N1(CC(C(=O)NCc2ncncc2)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C24H33N5O/c30-24(26-17-22-8-12-25-19-27-22)21-7-4-13-29(18-21)23-10-15-28(16-11-23)14-9-20-5-2-1-3-6-20/h1-3,5-6,8,12,19,21,23H,4,7,9-11,13-18H2,(H,26,30)
• InChIKey: CEUKSRSKPYBDNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1025715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6490238
• LogD (pH = 7.4): -1.2478007
• Log P: 1.7582961
• 摩尔折射率: 120.5083 cm^3
• 极化性: 46.64705 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.35
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7