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

• ChemBase编号: 569032
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCc2c(ccc(c2)C)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCc1cc(C)ccc1C
• InChI: InChI=1S/C21H31N3O3/c1-15-3-4-16(2)17(11-15)5-6-23-20(25)18-12-19(14-22-13-18)21(26)24-7-9-27-10-8-24/h3-4,11,18-19,22H,5-10,12-14H2,1-2H3,(H,23,25)/t18-,19-/m1/s1
• InChIKey: OKGZIRMFWALJKN-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.892028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7416312
• LogD (pH = 7.4): -0.2655299
• Log P: 1.2934113
• 摩尔折射率: 105.8662 cm^3
• 极化性: 40.97728 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5