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

• ChemBase编号: 640932
• 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)N(CCSc2ccccc2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C(N(CCSc1ccccc1)C)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N3O3S/c1-22(9-12-27-18-5-3-2-4-6-18)19(24)16-13-17(15-21-14-16)20(25)23-7-10-26-11-8-23/h2-6,16-17,21H,7-15H2,1H3/t16-,17+/m1/s1
• InChIKey: YCIPCVFXSRBVHH-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3875484
• LogD (pH = 7.4): -0.91124845
• Log P: 0.64736277
• 摩尔折射率: 108.364 cm^3
• 极化性: 42.338837 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.28
• LOG S: -3.15
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6