2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 503168
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CSCC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CSCC1CC1
• InChI: InChI=1S/C20H26N4OS/c25-19(15-26-14-16-5-6-16)23-9-2-4-18(13-23)20-22-8-10-24(20)12-17-3-1-7-21-11-17/h1,3,7-8,10-11,16,18H,2,4-6,9,12-15H2
• InChIKey: SUCXJLTXJMKIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-{[2-(1-{[(cyclopropylmethyl)thio]acetyl}-3-piperidinyl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0532969
• LogD (pH = 7.4): 1.8388884
• Log P: 1.8681189
• 摩尔折射率: 105.1208 cm^3
• 极化性: 40.669228 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.1
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7