{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 572989
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1nc2c(n1C)cccc2)CCOc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25-21-11-6-5-10-20(21)24-22(25)16-26-14-7-12-23(17-26,18-27)13-15-28-19-8-3-2-4-9-19/h2-6,8-11,27H,7,12-18H2,1H3
• InChIKey: ODARENZKYNHIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• 别名: [1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1742306
• LogD (pH = 7.4): 2.8044116
• Log P: 3.1523535
• 摩尔折射率: 111.3109 cm^3
• 极化性: 44.701344 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.9
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7