1-(cyclohexylmethyl)-5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 551678
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCO)C1)CC1CCCCC1
• Canonical SMILES: OCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C20H34N2O3/c23-13-10-16-8-11-21(12-9-16)20(25)18-6-7-19(24)22(15-18)14-17-4-2-1-3-5-17/h16-18,23H,1-15H2
• InChIKey: LWZZNRBZLAVNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[4-(2-hydroxyethyl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-5-{[4-(2-hydroxyethyl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3672546
• LogD (pH = 7.4): 1.3672554
• Log P: 1.3672554
• 摩尔折射率: 98.4224 cm^3
• 极化性: 38.424145 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.74
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5