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

• ChemBase编号: 531403
• 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(Cc2sccc2)CC1
• Canonical SMILES: Clc1ccc(c(c1)OC1CCN(CC1)Cc1cccs1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H27ClN2O2S/c23-17-6-7-20(22(26)25-10-2-1-3-11-25)21(15-17)27-18-8-12-24(13-9-18)16-19-5-4-14-28-19/h4-7,14-15,18H,1-3,8-13,16H2
• InChIKey: JQAIZILGTXYFFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4620562
• LogD (pH = 7.4): 3.2295187
• Log P: 4.2321386
• 摩尔折射率: 115.2934 cm^3
• 极化性: 44.289715 Å^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.9