1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 511699
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)CSCCN2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)CSCCN1CCCC1
• InChI: InChI=1S/C19H32N4OS/c1-16(2)23-12-7-20-19(23)17-5-10-22(11-6-17)18(24)15-25-14-13-21-8-3-4-9-21/h7,12,16-17H,3-6,8-11,13-15H2,1-2H3
• InChIKey: GQGDVDGNWHRKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: 4-(1-isopropyl-1H-imidazol-2-yl)-1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}piperidine

理论计算性质

JChem

• LogD (pH = 7.4): -0.044334013
• Log P: 1.466751
• 摩尔折射率: 105.7586 cm^3
• 极化性: 40.866676 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.333023

Provided by Chembridge

• Log P: 2.43
• LOG S: -3.93
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0