1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase编号: 400244
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1(c(CN2CC(C(=O)O)(CCC2)CCCOC)cnc1)C1CC1
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1cncn1C1CC1)C(=O)O
• InChI: InChI=1S/C17H27N3O3/c1-23-9-3-7-17(16(21)22)6-2-8-19(12-17)11-15-10-18-13-20(15)14-4-5-14/h10,13-14H,2-9,11-12H2,1H3,(H,21,22)
• InChIKey: KSWXXPWJNFMBLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4935565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5585693
• LogD (pH = 7.4): -1.3476294
• Log P: -1.3463517
• 摩尔折射率: 88.1517 cm^3
• 极化性: 34.134396 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.77
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8