3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 502543
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Nc2cc(SC)ccc2)CCC1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H26N4OS/c1-26-18-6-2-5-17(12-18)22-20(25)24-10-3-4-16(14-24)19-21-9-11-23(19)13-15-7-8-15/h2,5-6,9,11-12,15-16H,3-4,7-8,10,13-14H2,1H3,(H,22,25)
• InChIKey: KMFPCRTZDVEADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-[3-(methylthio)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7208073
• LogD (pH = 7.4): 3.3586545
• Log P: 3.3874376
• 摩尔折射率: 108.0264 cm^3
• 极化性: 40.827835 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: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5