1-({[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 790459
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H24N4O3/c18-16(23)13-6-8-21(9-7-13)11-15(22)20-14(17(19)24)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H2,18,23)(H2,19,24)(H,20,22)/t14-/m0/s1
• InChIKey: KIGBQNPFVUGYDO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: N-{[4-(aminocarbonyl)-1-piperidinyl]acetyl}-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 12.58321
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2651124
• LogD (pH = 7.4): -0.8992229
• Log P: -0.7528144
• 摩尔折射率: 90.0154 cm^3
• 极化性: 35.02866 Å^3
• 极化表面积: 118.52 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: 0.44
• LOG S: -2.0
• 极化表面积: 118.52 Å^2
• 可自由旋转的化学键: 7