2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 340937
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(c2c(C(=O)N)cccn2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)c1ncccc1C(=O)N)CC1CC1
• InChI: InChI=1S/C20H29N5O3/c21-17(26)16-3-1-7-22-18(16)24-11-9-23(10-12-24)14-20(28)6-2-8-25(19(20)27)13-15-4-5-15/h1,3,7,15,28H,2,4-6,8-14H2,(H2,21,26)
• InChIKey: XDXRBVZOTAOALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.421398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1682227
• LogD (pH = 7.4): -0.44214866
• Log P: 0.058414426
• 摩尔折射率: 106.9572 cm^3
• 极化性: 40.39395 Å^3
• 极化表面积: 103.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.38
• 极化表面积: 103.0 Å^2
• 可自由旋转的化学键: 6