9-(1-cyclopentylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 817763
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)C1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H34N2O3/c23-18-6-3-15-25-20(18)9-13-22(14-10-20)19(24)16-7-11-21(12-8-16)17-4-1-2-5-17/h16-18,23H,1-15H2
• InChIKey: XNPPPULREVPKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1-cyclopentylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(1-cyclopentylpiperidine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(1-cyclopentyl-4-piperidinyl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.516098
• LogD (pH = 7.4): -1.4337591
• Log P: 0.9188088
• 摩尔折射率: 98.2674 cm^3
• 极化性: 38.702003 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2