1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 365971
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCC(N2CCCC2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)N1CCCC1)CC(C)(C)C
• InChI: InChI=1S/C20H37N3O2/c1-19(2,3)15-23-12-6-9-20(25,18(23)24)16-21-13-7-17(8-14-21)22-10-4-5-11-22/h17,25H,4-16H2,1-3H3
• InChIKey: PHHQUBGDUYBQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(1-pyrrolidinyl)-1-piperidinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.453993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0237684
• LogD (pH = 7.4): -1.8840172
• Log P: 1.2305266
• 摩尔折射率: 102.366 cm^3
• 极化性: 40.25937 Å^3
• 极化表面积: 47.02 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: 2.5
• LOG S: -1.2
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5