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

• ChemBase编号: 483059
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CCc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H32N2O3/c1-29-22-9-10-23(25(28)27-14-5-6-15-27)24(19-22)30-21-12-17-26(18-13-21)16-11-20-7-3-2-4-8-20/h2-4,7-10,19,21H,5-6,11-18H2,1H3
• InChIKey: HLHDMSWHKISEOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3402672
• LogD (pH = 7.4): 2.0291626
• Log P: 3.4016337
• 摩尔折射率: 120.2159 cm^3
• 极化性: 46.200577 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.37
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6