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

• ChemBase编号: 655446
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H24N4O3/c1-25-15-2-3-16-13(9-15)8-14(21-16)10-20-18(24)12-4-6-22(7-5-12)11-17(19)23/h2-3,8-9,12,21H,4-7,10-11H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: KITGDLFWQWJKHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300793
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8992866
• LogD (pH = 7.4): -0.3348652
• Log P: -0.06338078
• 摩尔折射率: 95.0355 cm^3
• 极化性: 37.8303 Å^3
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.14
• LOG S: -2.9
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 6