3-[(3R,4S)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 350008
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C23H38N4O2/c1-25(2)21-13-15-27(17-18(21)9-8-16-28)23(29)20-12-7-14-24-22(20)26(3)19-10-5-4-6-11-19/h7,12,14,18-19,21,28H,4-6,8-11,13,15-17H2,1-3H3/t18-,21+/m1/s1
• InChIKey: PURPSNOVPKDOAL-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0827702
• LogD (pH = 7.4): 0.020406103
• Log P: 2.513926
• 摩尔折射率: 119.5274 cm^3
• 极化性: 45.397945 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.6
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7