methyl 2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidine-1-carboxylate

• ChemBase编号: 375316
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C1N(C(=O)OC)CCCC1)C2
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-26-19(25)23-9-3-2-7-16(23)18(24)22-10-8-15-13(11-22)12-5-4-6-14(20)17(12)21-15/h4-6,16,21H,2-3,7-11H2,1H3
• InChIKey: JYLOGXFARDFDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidine-1-carboxylate
• IUPAC传统名: methyl 2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}piperidine-1-carboxylate
• 别名: methyl 2-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.427297
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.375538
• LogD (pH = 7.4): 2.375538
• Log P: 2.375538
• 摩尔折射率: 99.2718 cm^3
• 极化性: 39.3299 Å^3
• 极化表面积: 65.64 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: 1
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2