2-{3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 544478
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCCC(C1)c1nccn1CC(=O)N)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-11-4-5-13(17(24)25)16(20-11)21-7-2-3-12(9-21)15-19-6-8-22(15)10-14(18)23/h4-6,8,12H,2-3,7,9-10H2,1H3,(H2,18,23)(H,24,25)
• InChIKey: IDVDOKGIJXGXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(carbamoylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{3-[1-(carbamoylmethyl)imidazol-2-yl]piperidin-1-yl}-6-methylpyridine-3-carboxylic acid
• 别名: 2-{3-[1-(2-amino-2-oxoethyl)-1H-imidazol-2-yl]-1-piperidinyl}-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.65566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1530647
• LogD (pH = 7.4): -1.4624592
• Log P: -1.3841758
• 摩尔折射率: 92.3321 cm^3
• 极化性: 34.42956 Å^3
• 极化表面积: 114.34 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: 2
• Log P: -0.6
• LOG S: -2.5
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 5