(3R,5S)-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 499437
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2cc(SC)ccc2)CNC1)N1CCOCC1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N3O3S/c1-26-17-4-2-3-14(9-17)11-21-18(23)15-10-16(13-20-12-15)19(24)22-5-7-25-8-6-22/h2-4,9,15-16,20H,5-8,10-13H2,1H3,(H,21,23)/t15-,16+/m1/s1
• InChIKey: HEWADLIZXPUWEX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-{[3-(methylsulfanyl)phenyl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[3-(methylthio)benzyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.77
• LOG S: -2.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.428915
• LogD (pH = 7.4): -0.95280904
• Log P: 0.6061244
• 摩尔折射率: 103.7877 cm^3
• 极化性: 40.494724 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.453118
• 质子受体: 4
• 质子供体: 2