1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methyl-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 427029
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C(CN1CCOCC1)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)C(CN1CCOCC1)C
• InChI: InChI=1S/C19H24ClN3O2/c1-13(11-22-7-9-25-10-8-22)19(24)23-6-5-17-15(12-23)14-3-2-4-16(20)18(14)21-17/h2-4,13,21H,5-12H2,1H3
• InChIKey: QTWJGWSIFVPQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methyl-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methyl-3-(morpholin-4-yl)propan-1-one
• 别名: 6-chloro-2-[2-methyl-3-(4-morpholinyl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.42732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.098735005
• LogD (pH = 7.4): 1.7090331
• Log P: 2.0285287
• 摩尔折射率: 99.8381 cm^3
• 极化性: 39.632217 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.19
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3