2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 376681
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(N3Cc4c(CC3)cccc4)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O/c1-16-24-21-7-6-18(14-22(21)25-16)23(28)26-12-9-20(10-13-26)27-11-8-17-4-2-3-5-19(17)15-27/h2-7,14,20H,8-13,15H2,1H3,(H,24,25)
• InChIKey: NKCDTFFPWORMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.204317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95067894
• LogD (pH = 7.4): 0.9566849
• Log P: 2.4717288
• 摩尔折射率: 111.6543 cm^3
• 极化性: 43.58312 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.75
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2