(3R,5S)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 598477
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: n1n(c(c(c1C)CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H33N5O3/c1-4-25-15(3)18(14(2)23-25)5-6-22-19(26)16-11-17(13-21-12-16)20(27)24-7-9-28-10-8-24/h16-17,21H,4-13H2,1-3H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: QUGMRWWPQPRVPP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.64297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.65521
• LogD (pH = 7.4): -2.1768026
• Log P: -0.61783206
• 摩尔折射率: 119.177 cm^3
• 极化性: 41.41285 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.42
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6