1-(3-methylpiperidin-1-yl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase编号: 669402
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)CCC(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H27N3O/c1-15-5-4-10-23(13-15)20(24)9-12-22-11-8-17-16-6-2-3-7-18(16)21-19(17)14-22/h2-3,6-7,15,21H,4-5,8-14H2,1H3
• InChIKey: XQCYWXVGVSFPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• 别名: 2-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.448326
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.97009027
• LogD (pH = 7.4): 2.378291
• Log P: 2.5440388
• 摩尔折射率: 97.8875 cm^3
• 极化性: 38.86285 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.28
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3