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

• ChemBase编号: 468840
• 分子式: C23H41N3O2
• 平均质量: 391.59054
• 单一同位素质量: 391.31987757
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCC(N2CCCC2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)N1CCCC1)CCC1CCCCC1
• InChI: InChI=1S/C23H41N3O2/c27-22-23(28,12-6-15-26(22)18-9-20-7-2-1-3-8-20)19-24-16-10-21(11-17-24)25-13-4-5-14-25/h20-21,28H,1-19H2
• InChIKey: YISFJXJZZOWFPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.64
• LOG S: -2.57
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 114.6467 cm^3
• 极化性: 45.05656 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.454138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1651742
• LogD (pH = 7.4): -1.025423
• Log P: 2.0891275