1-cyclopentyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 584635
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(n(c(cn1)CNC(=O)C1CN(C2CCCC2)CCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C17H28N4OS/c1-20-15(11-19-17(20)23-2)10-18-16(22)13-6-5-9-21(12-13)14-7-3-4-8-14/h11,13-14H,3-10,12H2,1-2H3,(H,18,22)
• InChIKey: QVDORVOPABKJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.47321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3055072
• LogD (pH = 7.4): -0.47560495
• Log P: 2.2527704
• 摩尔折射率: 95.9219 cm^3
• 极化性: 37.183613 Å^3
• 极化表面积: 50.16 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: 1.74
• LOG S: -3.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5