3-[(3R,4S)-4-(dimethylamino)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 833102
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H30N4O/c1-15-18(23-10-5-4-8-19(23)20-15)14-22-11-9-17(21(2)3)16(13-22)7-6-12-24/h4-5,8,10,16-17,24H,6-7,9,11-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: WIPXNSRNKZEMLF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.562974
• LogD (pH = 7.4): -2.3318756
• Log P: 0.7109059
• 摩尔折射率: 99.9463 cm^3
• 极化性: 38.2556 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.65
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6