1-{[(3-phenylprop-2-yn-1-yl)(propyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 577487
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(CN1CCC(C(=O)N)CC1)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)CN1CCC(CC1)C(=O)N)CC#Cc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-12-23(13-6-9-17-7-4-3-5-8-17)19(24)16-22-14-10-18(11-15-22)20(21)25/h3-5,7-8,18H,2,10-16H2,1H3,(H2,21,25)
• InChIKey: GYUQUPYACORRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3-phenylprop-2-yn-1-yl)(propyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[(3-phenylprop-2-yn-1-yl)(propyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-oxo-2-[(3-phenylprop-2-yn-1-yl)(propyl)amino]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 97.4095 cm^3
• 极化性: 38.21747 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.132994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39424103
• LogD (pH = 7.4): 1.265272
• Log P: 1.6523778

Provided by Chembridge

• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.9