1-(carbamoylmethyl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 852444
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C1(C(=O)NCc2c3c([nH]cc3)ccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H22N4O2/c18-16(22)11-21-8-2-4-13(10-21)17(23)20-9-12-3-1-5-15-14(12)6-7-19-15/h1,3,5-7,13,19H,2,4,8-11H2,(H2,18,22)(H,20,23)
• InChIKey: XETVMZBYBCBUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(1H-indol-4-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.499036
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.7639935
• LogD (pH = 7.4): -0.08696403
• Log P: 0.33019683
• 摩尔折射率: 88.5408 cm^3
• 极化性: 35.315044 Å^3
• 极化表面积: 91.22 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: 3
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.37
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5