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

• ChemBase编号: 314384
• 分子式: C19H25F2N3O4
• 平均质量: 397.4163064
• 单一同位素质量: 397.18131274
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2c(c(c(cc2)OC)F)F)CNC1)N1CCOCC1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H25F2N3O4/c1-27-15-3-2-12(16(20)17(15)21)11-23-18(25)13-8-14(10-22-9-13)19(26)24-4-6-28-7-5-24/h2-3,13-14,22H,4-11H2,1H3,(H,23,25)/t13-,14+/m1/s1
• InChIKey: FLCCJUKFOUPMKF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9293993
• LogD (pH = 7.4): -1.4532932
• Log P: 0.10563985
• 摩尔折射率: 97.9248 cm^3
• 极化性: 37.621113 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.59
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5