(3-{2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 591675
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)11-5-12-24-15-10-21-18(24)16-7-13-25(14-8-16)20(26)17-6-4-9-22-19(17)27-3/h4,6,9-10,15-16H,5,7-8,11-14H2,1-3H3
• InChIKey: BFRDTBSUKKEXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: 3-(2-{1-[(2-methoxypyridin-3-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.030115
• LogD (pH = 7.4): -1.2046607
• Log P: 1.0669293
• 摩尔折射率: 106.5225 cm^3
• 极化性: 40.332584 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.54
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7