2-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 418678
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(Cc2cnc(nc2)CCOC)CC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H27N5O/c1-25-19-6-4-3-5-18(19)24-21(25)17-7-10-26(11-8-17)15-16-13-22-20(23-14-16)9-12-27-2/h3-6,13-14,17H,7-12,15H2,1-2H3
• InChIKey: FVZIIRRLDLGQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1-methyl-1,3-benzodiazole
• 别名: 2-(1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39551172
• LogD (pH = 7.4): 1.7104337
• Log P: 2.436034
• 摩尔折射率: 107.0863 cm^3
• 极化性: 42.126534 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.36
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6