5-{[2-(3-phenylpiperidin-1-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 627353
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c(C(=O)NCCN2CC(c3ccccc3)CCC2)[nH]cn1)C(=O)O
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-17(15-16(18(24)25)21-12-20-15)19-8-10-22-9-4-7-14(11-22)13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: QIPOBYYQRWLFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-phenylpiperidin-1-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[2-(3-phenylpiperidin-1-yl)ethyl]carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({[2-(3-phenylpiperidin-1-yl)ethyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1825297
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4750273
• LogD (pH = 7.4): -1.5080794
• Log P: -1.4691586
• 摩尔折射率: 94.4773 cm^3
• 极化性: 35.552753 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.27
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6