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

• ChemBase编号: 587833
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCSCc2ccccc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCSCc1ccccc1
• InChI: InChI=1S/C20H29N3O3S/c24-19(22-6-11-27-15-16-4-2-1-3-5-16)17-12-18(14-21-13-17)20(25)23-7-9-26-10-8-23/h1-5,17-18,21H,6-15H2,(H,22,24)/t17-,18+/m1/s1
• InChIKey: UNCIKROKSDUHBA-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3685439
• LogD (pH = 7.4): -0.89244264
• Log P: 0.6664984
• 摩尔折射率: 108.2039 cm^3
• 极化性: 42.355663 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.61
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7