2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 789120
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CSCC2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CSCC1CC1
• InChI: InChI=1S/C20H26N4OS/c25-19(15-26-14-17-3-4-17)23-10-1-2-18(13-23)20-22-9-11-24(20)12-16-5-7-21-8-6-16/h5-9,11,17-18H,1-4,10,12-15H2
• InChIKey: PKXCQZQAEYAQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(cyclopropylmethyl)sulfanyl]-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-{[2-(1-{[(cyclopropylmethyl)thio]acetyl}piperidin-3-yl)-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): 0.95245963
• LogD (pH = 7.4): 1.8364378
• Log P: 1.8681189
• 摩尔折射率: 105.1208 cm^3
• 极化性: 40.667606 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