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

• ChemBase编号: 480002
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2ccncc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1ccncc1
• InChI: InChI=1S/C18H26N4O3/c23-17(21-6-3-14-1-4-19-5-2-14)15-11-16(13-20-12-15)18(24)22-7-9-25-10-8-22/h1-2,4-5,15-16,20H,3,6-13H2,(H,21,23)/t15-,16+/m1/s1
• InChIKey: ODQVLLARUSEYGV-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.473315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1024413
• LogD (pH = 7.4): -2.5117812
• Log P: -0.951104
• 摩尔折射率: 93.6269 cm^3
• 极化性: 36.56894 Å^3
• 极化表面积: 83.56 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: -0.83
• LOG S: -1.03
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5