1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 853426
• 分子式: C21H36N4O4S
• 平均质量: 440.59994
• 单一同位素质量: 440.24572665
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(C(=O)N(CC)CC)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCC(C1)C(=O)N(CC)CC
• InChI: InChI=1S/C21H36N4O4S/c1-4-24(5-2)20(26)18-7-6-10-23(14-18)15-19-13-22-21(25(19)11-12-29-3)30(27,28)16-17-8-9-17/h13,17-18H,4-12,14-16H2,1-3H3
• InChIKey: XABOZWXQWYBXAZ-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}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4378812
• LogD (pH = 7.4): 0.92175007
• Log P: 0.9332428
• 摩尔折射率: 118.0498 cm^3
• 极化性: 46.37286 Å^3
• 极化表面积: 84.74 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: 1.65
• LOG S: -0.41
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 8