4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 713034
• 分子式: C22H27ClN2O2S
• 平均质量: 418.97998
• 单一同位素质量: 418.14817679
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(Cc2cscc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1cscc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H27ClN2O2S/c23-18-4-5-20(22(26)25-9-2-1-3-10-25)21(14-18)27-19-6-11-24(12-7-19)15-17-8-13-28-16-17/h4-5,8,13-14,16,19H,1-3,6-7,9-12,15H2
• InChIKey: XBJJPSVFIRVLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]-1-(thiophen-3-ylmethyl)piperidine
• 别名: 4-[5-chloro-2-(1-piperidinylcarbonyl)phenoxy]-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5350487
• LogD (pH = 7.4): 3.307305
• Log P: 4.099699
• 摩尔折射率: 115.5093 cm^3
• 极化性: 44.28711 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: 4.27
• LOG S: -4.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5