1-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-[4-(methylsulfanyl)phenyl]pyridin-2-yl}piperidin-4-ol

• ChemBase编号: 504444
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(c(C(=O)N2C[C@@H](O[C@@H](C2)C)C)ccc(n1)c1ccc(SC)cc1)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc(cc1)c1ccc(c(n1)N1CCC(CC1)O)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C24H31N3O3S/c1-16-14-27(15-17(2)30-16)24(29)21-8-9-22(18-4-6-20(31-3)7-5-18)25-23(21)26-12-10-19(28)11-13-26/h4-9,16-17,19,28H,10-15H2,1-3H3/t16-,17+
• InChIKey: SYFKPENVFQCPMS-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-[4-(methylsulfanyl)phenyl]pyridin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-[4-(methylsulfanyl)phenyl]pyridin-2-yl}piperidin-4-ol
• 别名: 1-{3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-[4-(methylthio)phenyl]-2-pyridinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2996657
• LogD (pH = 7.4): 3.349396
• Log P: 3.3500693
• 摩尔折射率: 126.6745 cm^3
• 极化性: 49.346645 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 3.57
• LOG S: -6.36
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3