[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]methanol

• ChemBase编号: 679980
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C1CCN(CC1)C(=O)c1ccncc1)C
• InChI: InChI=1S/C20H32N4O2/c1-3-22(2)12-17-13-24(14-18(17)15-25)19-6-10-23(11-7-19)20(26)16-4-8-21-9-5-16/h4-5,8-9,17-19,25H,3,6-7,10-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: WJZDRNRWAVRSIB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(1-isonicotinoylpiperidin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.2337437
• LogD (pH = 7.4): -3.7531874
• Log P: -0.50857425
• 摩尔折射率: 104.8434 cm^3
• 极化性: 40.25934 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.65
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6