1-methanesulfonyl-3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}piperidine

• ChemBase编号: 401835
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S(=O)(=O)(N1CC(Cn2c(c3cc4c(cc3OC)CCC4)ncc2)CCC1)C
• Canonical SMILES: COc1cc2CCCc2cc1c1nccn1CC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C20H27N3O3S/c1-26-19-12-17-7-3-6-16(17)11-18(19)20-21-8-10-22(20)13-15-5-4-9-23(14-15)27(2,24)25/h8,10-12,15H,3-7,9,13-14H2,1-2H3
• InChIKey: CHJJXNKZZMQICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-methanesulfonyl-3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)imidazol-1-yl]methyl}piperidine
• 别名: 3-{[2-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-imidazol-1-yl]methyl}-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7531418
• LogD (pH = 7.4): 2.1923337
• Log P: 2.204133
• 摩尔折射率: 116.398 cm^3
• 极化性: 42.040634 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.34
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4