1-(carbamoylmethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 703052
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCN(CC1)CC(=O)N)c[nH]2
• InChI: InChI=1S/C19H26N4O3/c1-26-15-2-3-17-16(10-15)14(11-22-17)4-7-21-19(25)13-5-8-23(9-6-13)12-18(20)24/h2-3,10-11,13,22H,4-9,12H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: NDNWUKHCEXCJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.519966
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5306267
• LogD (pH = 7.4): 0.0337948
• Log P: 0.3052793
• 摩尔折射率: 99.913 cm^3
• 极化性: 39.67297 Å^3
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.34
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 7