N-[(3R,4R)-3-hydroxy-1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 430432
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C[C@H]([C@H](NC(=O)c2ccncc2)CC1)O)C1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C23H30N4O2/c1-17-3-2-4-20(15-17)26-12-7-19(8-13-26)27-14-9-21(22(28)16-27)25-23(29)18-5-10-24-11-6-18/h2-6,10-11,15,19,21-22,28H,7-9,12-14,16H2,1H3,(H,25,29)/t21-,22-/m1/s1
• InChIKey: JHCIGEBGLWXFAN-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1'-(3-methylphenyl)-1,4'-bipiperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4861139
• LogD (pH = 7.4): 0.21297084
• Log P: 1.5977489
• 摩尔折射率: 115.4152 cm^3
• 极化性: 43.865906 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.13
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4