[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 744459
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1ccc(cc1)SC)C
• InChI: InChI=1S/C19H30N2O3S/c1-20(8-9-24-2)11-15-10-16(14-22)13-21(12-15)19(23)17-4-6-18(25-3)7-5-17/h4-7,15-16,22H,8-14H2,1-3H3/t15-,16+/m1/s1
• InChIKey: GVYAAZCTUBPXBN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylthio)benzoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9390568
• LogD (pH = 7.4): -0.4516127
• Log P: 1.3512944
• 摩尔折射率: 105.204 cm^3
• 极化性: 40.411552 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8