1-(4-chlorophenyl)-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 395320
• 分子式: C20H29ClN2OS
• 平均质量: 380.97506
• 单一同位素质量: 380.16891224
• SMILES: C1(CC1)(C(=O)NCC1CN(CCCSC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CSCCCN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2OS/c1-25-13-3-12-23-11-2-4-16(15-23)14-22-19(24)20(9-10-20)17-5-7-18(21)8-6-17/h5-8,16H,2-4,9-15H2,1H3,(H,22,24)
• InChIKey: QOUOAKQGLXZCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[3-(methylthio)propyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.165296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.44820067
• LogD (pH = 7.4): 1.8115991
• Log P: 3.804247
• 摩尔折射率: 108.1702 cm^3
• 极化性: 42.30469 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.1
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7