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

• ChemBase编号: 362900
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)CC1CCN(CC1)CCC)C2
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H29N3O/c1-2-10-23-11-7-16(8-12-23)14-21(25)24-13-9-18-17-5-3-4-6-19(17)22-20(18)15-24/h3-6,16,22H,2,7-15H2,1H3
• InChIKey: KEZDQAILBBTAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368794
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5857832
• LogD (pH = 7.4): 0.81231046
• Log P: 2.7547462
• 摩尔折射率: 102.7195 cm^3
• 极化性: 40.78842 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4