1-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 740577
• 分子式: C24H26ClN3O2
• 平均质量: 423.93514
• 单一同位素质量: 423.17135477
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)C(=O)CCN1CCOCC1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C24H26ClN3O2/c25-18-5-3-4-17(16-18)24-23-20(19-6-1-2-7-21(19)26-23)8-11-28(24)22(29)9-10-27-12-14-30-15-13-27/h1-7,16,24,26H,8-15H2
• InChIKey: CIWDYMHOQXSHQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: 1-(3-chlorophenyl)-2-[3-(4-morpholinyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8849285
• LogD (pH = 7.4): 3.3192594
• Log P: 3.4984841
• 摩尔折射率: 119.436 cm^3
• 极化性: 47.365185 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4