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

• ChemBase编号: 696838
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c1-16-6-7-21-20(14-16)22(25-24-21)23(28)26-12-9-19(10-13-26)27-11-8-17-4-2-3-5-18(17)15-27/h2-5,16,19H,6-15H2,1H3,(H,24,25)
• InChIKey: BDBPVOVUFFLBHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.264939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27787113
• LogD (pH = 7.4): 1.3361009
• Log P: 2.8997803
• 摩尔折射率: 113.475 cm^3
• 极化性: 42.61222 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: 2.86
• LOG S: -4.4
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2