[3-(cyclopropylmethyl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 845020
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n12c(nc(c1)CN1CC(CC3CC3)(CO)CCC1)ccc(c2)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cn2c(n1)ccc(c2)C)CC1CC1
• InChI: InChI=1S/C19H27N3O/c1-15-3-6-18-20-17(12-22(18)10-15)11-21-8-2-7-19(13-21,14-23)9-16-4-5-16/h3,6,10,12,16,23H,2,4-5,7-9,11,13-14H2,1H3
• InChIKey: HUZCZUFUANQEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.008736583
• LogD (pH = 7.4): 1.7019684
• Log P: 2.3208387
• 摩尔折射率: 93.7329 cm^3
• 极化性: 35.994965 Å^3
• 极化表面积: 40.77 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.67
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 5