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

• ChemBase编号: 623925
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c([nH]c3c1cccc3C)CCN(C2)CC1(C(=O)N(CCC1)C)O
• Canonical SMILES: CN1CCCC(C1=O)(O)CN1CCc2c(C1)c1cccc(c1[nH]2)C
• InChI: InChI=1S/C19H25N3O2/c1-13-5-3-6-14-15-11-22(10-7-16(15)20-17(13)14)12-19(24)8-4-9-21(2)18(19)23/h3,5-6,20,24H,4,7-12H2,1-2H3
• InChIKey: HVQXBMMZIZHLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-methyl-3-({6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-methyl-3-({6-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-methyl-3-[(6-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0062782
• LogD (pH = 7.4): 0.7464423
• Log P: 1.3800167
• 摩尔折射率: 95.2694 cm^3
• 极化性: 37.529636 Å^3
• 极化表面积: 59.57 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: 2
• Log P: 2.39
• LOG S: -2.53
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 2