N-[2-(1H-indol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 596653
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(CC(C(=O)NCCn2ccc3c2cccc3)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C22H32N4O/c1-24-13-9-20(10-14-24)26-12-4-6-19(17-26)22(27)23-11-16-25-15-8-18-5-2-3-7-21(18)25/h2-3,5,7-8,15,19-20H,4,6,9-14,16-17H2,1H3,(H,23,27)
• InChIKey: HFENTWWQBCRPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.106388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1397893
• LogD (pH = 7.4): -0.97225595
• Log P: 1.986886
• 摩尔折射率: 110.4582 cm^3
• 极化性: 44.159756 Å^3
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.17
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 5