2-[5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 777781
• 分子式: C30H36N4O
• 平均质量: 468.63304
• 单一同位素质量: 468.28891179
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(Cc2ccccc2)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)Cc1ccccc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H36N4O/c1-32-28-12-11-26(33-16-13-23(14-17-33)19-22-7-3-2-4-8-22)20-27(28)29(31-32)30(35)34-18-15-24-9-5-6-10-25(24)21-34/h2-10,23,26H,11-21H2,1H3
• InChIKey: WDBOBVKOEXNCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(4-benzyl-1-piperidinyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9722672
• LogD (pH = 7.4): 3.6208668
• Log P: 5.103444
• 摩尔折射率: 153.68 cm^3
• 极化性: 53.98667 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -7.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4