4-(1H-imidazol-1-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 737370
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2n(c3ncccc3)ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccn1c1ccccn1)n1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(23-13-9-20-15-23)6-11-22(12-7-19)14-16-4-3-10-24(16)17-5-1-2-8-21-17/h1-5,8-10,13,15H,6-7,11-12,14H2,(H,25,26)
• InChIKey: NIDLVHFIMRTQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0332541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2708027
• LogD (pH = 7.4): -0.6876262
• Log P: -0.7212292
• 摩尔折射率: 107.8841 cm^3
• 极化性: 37.34956 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.6
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5