2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 404827
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H27N3O2/c1-28-24-8-4-3-7-23(24)27-25(28)17-29-13-5-6-21(16-29)26(30)20-10-9-19-15-22(31-2)12-11-18(19)14-20/h3-4,7-12,14-15,21H,5-6,13,16-17H2,1-2H3
• InChIKey: CTARYXNUPHYYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1-methyl-1,3-benzodiazole
• 别名: (6-methoxy-2-naphthyl){1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.41961
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.722196
• LogD (pH = 7.4): 4.1405773
• Log P: 4.312806
• 摩尔折射率: 122.6933 cm^3
• 极化性: 49.85579 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.46
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4