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

• ChemBase编号: 526691
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)C(N)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C(N)(C)C)NCc1ccccn1
• InChI: InChI=1S/C21H33N5O2/c1-21(2,22)20(28)25-12-8-18(9-13-25)26-11-5-6-16(15-26)19(27)24-14-17-7-3-4-10-23-17/h3-4,7,10,16,18H,5-6,8-9,11-15,22H2,1-2H3,(H,24,27)
• InChIKey: ZOSIXEOVPBUOPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.417972
• LogD (pH = 7.4): -3.5758038
• Log P: -0.24470565
• 摩尔折射率: 109.1576 cm^3
• 极化性: 42.90581 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -0.15
• LOG S: -1.91
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5