N-[4-(ethylsulfanyl)phenyl]-4-[1-(morpholin-4-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 639073
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: C(=O)(N1CCC(C(N2CCOCC2)C)CC1)Nc1ccc(SCC)cc1
• Canonical SMILES: CCSc1ccc(cc1)NC(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C20H31N3O2S/c1-3-26-19-6-4-18(5-7-19)21-20(24)23-10-8-17(9-11-23)16(2)22-12-14-25-15-13-22/h4-7,16-17H,3,8-15H2,1-2H3,(H,21,24)
• InChIKey: JMSVINIBFPNIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(ethylsulfanyl)phenyl]-4-[1-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[4-(ethylsulfanyl)phenyl]-4-[1-(morpholin-4-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[4-(ethylthio)phenyl]-4-(1-morpholin-4-ylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29896435
• LogD (pH = 7.4): 2.0723736
• Log P: 2.8914914
• 摩尔折射率: 110.7102 cm^3
• 极化性: 42.244263 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.39
• LOG S: -3.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5