2-methoxy-1-(4-{2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 559428
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)COC)CC1)CCc1c(OC)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1c(CCc2ccccc2OC)nc2c1cccc2
• InChI: InChI=1S/C24H29N3O3/c1-29-17-24(28)26-15-13-19(14-16-26)27-21-9-5-4-8-20(21)25-23(27)12-11-18-7-3-6-10-22(18)30-2/h3-10,19H,11-17H2,1-2H3
• InChIKey: RXUMHUHRJFZMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2-[2-(2-methoxyphenyl)ethyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{2-[2-(2-methoxyphenyl)ethyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)ethanone
• 别名: 1-[1-(methoxyacetyl)-4-piperidinyl]-2-[2-(2-methoxyphenyl)ethyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 19.835953
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.239194
• LogD (pH = 7.4): 2.7909315
• Log P: 2.807061
• 摩尔折射率: 116.2677 cm^3
• 极化性: 46.191513 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.69
• LOG S: -4.05
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5