{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 581474
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCN1CCCCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CCN1CCCCC1)C
• InChI: InChI=1S/C19H34N4O3S/c1-21(10-11-22-8-4-3-5-9-22)15-18-14-20-19(23(18)12-13-26-2)27(24,25)16-17-6-7-17/h14,17H,3-13,15-16H2,1-2H3
• InChIKey: MQABAUMTHGVWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[2-(piperidin-1-yl)ethyl]amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0363019
• LogD (pH = 7.4): 0.68974066
• Log P: 1.2192099
• 摩尔折射率: 108.8702 cm^3
• 极化性: 42.98182 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: 0.11
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10