4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanamido}-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 628495
• 分子式: C17H32N4O3
• 平均质量: 340.46098
• 单一同位素质量: 340.2474409
• SMILES: N1(C(C(=O)NC2CCN(C(=O)NCC)CC2)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)C(N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C17H32N4O3/c1-5-18-17(23)20-8-6-15(7-9-20)19-16(22)14(4)21-10-12(2)24-13(3)11-21/h12-15H,5-11H2,1-4H3,(H,18,23)(H,19,22)/t12-,13+,14?
• InChIKey: ACXAEWZWLKWIRE-PBWFPOADSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanamido}-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanamido}-N-ethylpiperidine-1-carboxamide
• 别名: 4-({2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]propanoyl}amino)-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0996475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1726897
• LogD (pH = 7.4): -0.27154705
• Log P: -0.23106098
• 摩尔折射率: 93.2419 cm^3
• 极化性: 36.381916 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.66
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4