1-{[(1R)-1-cyclohexylethyl]carbamoyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 396522
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)N[C@@H](C2CCCCC2)C)CC1
• Canonical SMILES: C[C@H](C1CCCCC1)NC(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H28N4O3/c1-14(15-5-3-2-4-6-15)20-17(25)21-10-7-18(8-11-21,16(23)24)22-12-9-19-13-22/h9,12-15H,2-8,10-11H2,1H3,(H,20,25)(H,23,24)/t14-/m1/s1
• InChIKey: CAXNAKNZZTZURZ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R)-1-cyclohexylethyl]carbamoyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[(1R)-1-cyclohexylethyl]carbamoyl}-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-({[(1R)-1-cyclohexylethyl]amino}carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.651072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62255746
• LogD (pH = 7.4): -0.094233476
• Log P: 0.647187
• 摩尔折射率: 93.4934 cm^3
• 极化性: 36.20708 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4