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

• ChemBase编号: 425001
• 分子式: C27H37N5O2
• 平均质量: 463.61498
• 单一同位素质量: 463.29472545
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCC(N2CCOCC2)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCC(CC1)N1CCOCC1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H37N5O2/c1-29-25-7-6-23(30-12-9-22(10-13-30)31-14-16-34-17-15-31)18-24(25)26(28-29)27(33)32-11-8-20-4-2-3-5-21(20)19-32/h2-5,22-23H,6-19H2,1H3
• InChIKey: BFKAOHPTPGHHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-5-[4-(morpholin-4-yl)piperidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-methyl-5-[4-(morpholin-4-yl)piperidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({1-methyl-5-[4-(4-morpholinyl)-1-piperidinyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5583057
• LogD (pH = 7.4): 0.76793027
• Log P: 2.1959918
• 摩尔折射率: 146.819 cm^3
• 极化性: 51.46676 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.35
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3