4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(3,4-difluorophenyl)methyl]piperidine

• ChemBase编号: 691670
• 分子式: C24H27ClF2N2O2
• 平均质量: 448.9331864
• 单一同位素质量: 448.17291223
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(c(c1)F)F)C(=O)N1CCCCC1
• InChI: InChI=1S/C24H27ClF2N2O2/c25-18-5-6-20(24(30)29-10-2-1-3-11-29)23(15-18)31-19-8-12-28(13-9-19)16-17-4-7-21(26)22(27)14-17/h4-7,14-15,19H,1-3,8-13,16H2
• InChIKey: XKQFSDAYDSCZNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(3,4-difluorophenyl)methyl]piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-[(3,4-difluorophenyl)methyl]piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(3,4-difluorobenzyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0118983
• LogD (pH = 7.4): 4.432616
• Log P: 4.604661
• 摩尔折射率: 118.8363 cm^3
• 极化性: 44.996178 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.84
• LOG S: -5.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5