4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-methylpiperidine

• ChemBase编号: 511870
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C)C(=O)N1CCCC1
• InChI: InChI=1S/C18H26N2O3/c1-19-11-7-14(8-12-19)23-17-13-15(22-2)5-6-16(17)18(21)20-9-3-4-10-20/h5-6,13-14H,3-4,7-12H2,1-2H3
• InChIKey: YFLJZWVMDNYOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-methylpiperidine
• IUPAC传统名: 4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]-1-methylpiperidine
• 别名: 4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4493492
• LogD (pH = 7.4): 0.30893853
• Log P: 1.3884993
• 摩尔折射率: 90.8483 cm^3
• 极化性: 34.841248 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.04
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3