4-(1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-2-yl)morpholine

• ChemBase编号: 648732
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)CC(N1CCOCC1)(C)C
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H26ClN3O/c1-19(2,23-7-9-24-10-8-23)13-22-6-5-18-16(12-22)15-11-14(20)3-4-17(15)21-18/h3-4,11,21H,5-10,12-13H2,1-2H3
• InChIKey: GPDVVJJAWCNURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-2-yl)morpholine
• IUPAC传统名: 4-(1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpropan-2-yl)morpholine
• 别名: 8-chloro-2-[2-methyl-2-(4-morpholinyl)propyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.801026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32806897
• LogD (pH = 7.4): 2.1152747
• Log P: 2.8459332
• 摩尔折射率: 99.9401 cm^3
• 极化性: 39.8657 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: 3.29
• LOG S: -3.54
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 3