1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 744805
• 分子式: C24H28ClFN2O3
• 平均质量: 446.9421232
• 单一同位素质量: 446.17724867
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(cc1Cl)F)C(=O)N1CCCC1
• InChI: InChI=1S/C24H28ClFN2O3/c1-30-20-6-7-21(24(29)28-10-2-3-11-28)23(15-20)31-19-8-12-27(13-9-19)16-17-4-5-18(26)14-22(17)25/h4-7,14-15,19H,2-3,8-13,16H2,1H3
• InChIKey: VGXZHYAPXWTSQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4009616
• LogD (pH = 7.4): 3.7285824
• Log P: 3.859719
• 摩尔折射率: 120.4821 cm^3
• 极化性: 45.990604 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.57
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5