[(3R,5R)-1-[2-(methylsulfanyl)benzoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 371181
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H28N2O3S/c1-25-18-5-3-2-4-17(18)19(23)21-12-15(10-16(13-21)14-22)11-20-6-8-24-9-7-20/h2-5,15-16,22H,6-14H2,1H3/t15-,16-/m1/s1
• InChIKey: AUCMYTDSTWUXIC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[2-(methylsulfanyl)benzoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-[2-(methylsulfanyl)benzoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[2-(methylthio)benzoyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.08
• LOG S: -2.61
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.56193566
• LogD (pH = 7.4): 0.9509427
• Log P: 1.1797695
• 摩尔折射率: 103.235 cm^3
• 极化性: 39.68994 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1