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

• ChemBase编号: 372904
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H22ClN3O2/c19-15-5-1-4-13-14-10-22(8-6-16(14)20-18(13)15)17(24)11-21-7-2-3-12(23)9-21/h1,4-5,12,20,23H,2-3,6-11H2
• InChIKey: PBVZZRCJMPICRX-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-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(3-hydroxypiperidin-1-yl)ethanone
• 别名: 1-[2-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.297591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.82777786
• LogD (pH = 7.4): 0.8406266
• Log P: 1.2424928
• 摩尔折射率: 94.9932 cm^3
• 极化性: 37.718414 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: 2.67
• LOG S: -4.02
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 2