2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-(2-methylpropyl)-1H-1,3-benzodiazole

• ChemBase编号: 689958
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: CC(Cn1c(CN2CCCC(C2)CS(=O)(=O)C)nc2c1cccc2)C
• InChI: InChI=1S/C19H29N3O2S/c1-15(2)11-22-18-9-5-4-8-17(18)20-19(22)13-21-10-6-7-16(12-21)14-25(3,23)24/h4-5,8-9,15-16H,6-7,10-14H2,1-3H3
• InChIKey: GWPWLIYJPFCCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-(2-methylpropyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-1-(2-methylpropyl)-1,3-benzodiazole
• 别名: 1-isobutyl-2-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3316481
• LogD (pH = 7.4): 1.915929
• Log P: 1.9320581
• 摩尔折射率: 102.1113 cm^3
• 极化性: 41.636242 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.44
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6