1-{1-[6-(3-chlorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 368244
• 分子式: C28H37ClN4O3
• 平均质量: 513.07138
• 单一同位素质量: 512.25541874
• SMILES: c1(c(C(=O)N2CCC(N3CCC(CC3)O)CC2)ccc(n1)c1cc(Cl)ccc1)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(nc1N1C[C@H](C)O[C@@H](C1)C)c1cccc(c1)Cl
• InChI: InChI=1S/C28H37ClN4O3/c1-19-17-33(18-20(2)36-19)27-25(6-7-26(30-27)21-4-3-5-22(29)16-21)28(35)32-12-8-23(9-13-32)31-14-10-24(34)11-15-31/h3-7,16,19-20,23-24,34H,8-15,17-18H2,1-2H3/t19-,20+
• InChIKey: XNWQRPUJGPCZET-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(3-chlorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[6-(3-chlorophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carbonyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-({6-(3-chlorophenyl)-2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-3-pyridinyl}carbonyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10106261
• LogD (pH = 7.4): 1.7125096
• Log P: 3.3527029
• 摩尔折射率: 144.1715 cm^3
• 极化性: 56.331738 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -6.4
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4