(3R,5S)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 847136
• 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)NCCSc2ccc(cc2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3S/c1-15-2-4-18(5-3-15)27-11-6-22-19(24)16-12-17(14-21-13-16)20(25)23-7-9-26-10-8-23/h2-5,16-17,21H,6-14H2,1H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: PHQWMAAOPVLYEL-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.681591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0979342
• LogD (pH = 7.4): -0.6218329
• Log P: 0.9371081
• 摩尔折射率: 108.5085 cm^3
• 极化性: 42.26154 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: 1.44
• LOG S: -3.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6