1-ethyl-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}piperidine

• ChemBase编号: 746864
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C19H27N3O/c1-3-21-9-6-14(7-10-21)22-11-8-19-17(13-22)16-12-15(23-2)4-5-18(16)20-19/h4-5,12,14,20H,3,6-11,13H2,1-2H3
• InChIKey: IMXRJVQMMVTJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}piperidine
• IUPAC传统名: 1-ethyl-4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}piperidine
• 别名: 2-(1-ethylpiperidin-4-yl)-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.239323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1641648
• LogD (pH = 7.4): -0.028609347
• Log P: 1.9705355
• 摩尔折射率: 95.6476 cm^3
• 极化性: 38.028965 Å^3
• 极化表面积: 31.5 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: 2.55
• LOG S: -2.65
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 3