1-[(2,2-dimethyloxan-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 501806
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1CCOC(C1)(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C25H38N2O4/c1-25(2)17-19(10-15-30-25)18-26-13-8-20(9-14-26)31-23-16-21(29-3)6-7-22(23)24(28)27-11-4-5-12-27/h6-7,16,19-20H,4-5,8-15,17-18H2,1-3H3
• InChIKey: PEYULMFAMKVWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(2,2-dimethyloxan-4-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88409424
• LogD (pH = 7.4): 0.3808334
• Log P: 2.507438
• 摩尔折射率: 123.1988 cm^3
• 极化性: 47.695557 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5