1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 328325
• 分子式: C19H29N5O4S
• 平均质量: 423.52966
• 单一同位素质量: 423.19402543
• SMILES: c1(n(c(cn1)CN1CC(C(=O)c2n(ccn2)C)CCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H29N5O4S/c1-4-29(26,27)19-21-12-16(24(19)10-11-28-3)14-23-8-5-6-15(13-23)17(25)18-20-7-9-22(18)2/h7,9,12,15H,4-6,8,10-11,13-14H2,1-3H3
• InChIKey: RCIGDQXNCQLJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.793626
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.27230868
• LogD (pH = 7.4): 0.39072162
• Log P: 0.39243805
• 摩尔折射率: 110.8894 cm^3
• 极化性: 43.10721 Å^3
• 极化表面积: 99.32 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: 9
• 质子供体: 0
• Log P: 0.65
• LOG S: -0.32
• 极化表面积: 99.32 Å^2
• 可自由旋转的化学键: 7