3-[(3R,4S)-1-[2-(methylamino)pyridine-4-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 567985
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C20H33N5O2/c1-21-19-14-16(5-7-22-19)20(27)25-8-6-18(17(15-25)4-3-13-26)24-11-9-23(2)10-12-24/h5,7,14,17-18,26H,3-4,6,8-13,15H2,1-2H3,(H,21,22)/t17-,18+/m1/s1
• InChIKey: UFFTYKFALSWGBB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[2-(methylamino)pyridine-4-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[2-(methylamino)pyridine-4-carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[2-(methylamino)isonicotinoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2920434
• LogD (pH = 7.4): -1.5600873
• Log P: -0.07349055
• 摩尔折射率: 110.3285 cm^3
• 极化性: 41.40272 Å^3
• 极化表面积: 71.94 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: 2
• Log P: -0.92
• LOG S: -2.46
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6