(3R,5R)-5-(morpholine-4-carbonyl)-N-[2-(phenylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 599750
• 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)NCCSc2ccccc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCSc1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c23-18(21-6-11-26-17-4-2-1-3-5-17)15-12-16(14-20-13-15)19(24)22-7-9-25-10-8-22/h1-5,15-16,20H,6-14H2,(H,21,23)/t15-,16-/m1/s1
• InChIKey: OMICVZOUQWRJIC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(morpholine-4-carbonyl)-N-[2-(phenylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(morpholine-4-carbonyl)-N-[2-(phenylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(morpholin-4-ylcarbonyl)-N-[2-(phenylthio)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.624619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6113555
• LogD (pH = 7.4): -1.1352543
• Log P: 0.4236867
• 摩尔折射率: 103.4673 cm^3
• 极化性: 40.50004 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6