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

• ChemBase编号: 639404
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C(CC)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCCC1CC
• InChI: InChI=1S/C18H31N3O3S/c1-3-16-6-4-5-9-20(16)13-17-12-19-18(21(17)10-11-24-2)25(22,23)14-15-7-8-15/h12,15-16H,3-11,13-14H2,1-2H3
• InChIKey: YRZPYWNKEHOUOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4986532
• LogD (pH = 7.4): 2.121571
• Log P: 2.1396627
• 摩尔折射率: 99.7939 cm^3
• 极化性: 39.615585 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.2
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7