6-(3-chlorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 445971
• 分子式: C28H39ClN4O3
• 平均质量: 515.08726
• 单一同位素质量: 514.27106881
• SMILES: c1(c(C(=O)N(C2CCN(CC2)C)CCCOC)ccc(n1)c1cc(Cl)ccc1)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: COCCCN(C(=O)c1ccc(nc1N1C[C@H](C)O[C@@H](C1)C)c1cccc(c1)Cl)C1CCN(CC1)C
• InChI: InChI=1S/C28H39ClN4O3/c1-20-18-32(19-21(2)36-20)27-25(9-10-26(30-27)22-7-5-8-23(29)17-22)28(34)33(13-6-16-35-4)24-11-14-31(3)15-12-24/h5,7-10,17,20-21,24H,6,11-16,18-19H2,1-4H3/t20-,21+
• InChIKey: FSZNHDIJAFACPU-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
• 别名: 6-(3-chlorophenyl)-2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1945927
• LogD (pH = 7.4): 2.9898856
• Log P: 4.0476274
• 摩尔折射率: 146.3561 cm^3
• 极化性: 57.13274 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.2
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7