1-[(5-chlorothiophen-2-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 698956
• 分子式: C22H27ClN2O3S
• 平均质量: 434.97938
• 单一同位素质量: 434.14309141
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(s1)Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C22H27ClN2O3S/c1-27-17-4-6-19(22(26)25-10-2-3-11-25)20(14-17)28-16-8-12-24(13-9-16)15-18-5-7-21(23)29-18/h4-7,14,16H,2-3,8-13,15H2,1H3
• InChIKey: AZHNMEUXHPDWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(5-chloro-2-thienyl)methyl]-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): 1.9584012
• LogD (pH = 7.4): 3.5236444
• Log P: 3.7958944
• 摩尔折射率: 116.3155 cm^3
• 极化性: 45.035625 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: 3.74
• LOG S: -4.54
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5