N-methyl-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 634675
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C23H32N4O3/c1-17(2)20-15-21(30-25-20)23(29)27-13-6-7-18(16-27)9-10-22(28)26(3)14-11-19-8-4-5-12-24-19/h4-5,8,12,15,17-18H,6-7,9-11,13-14,16H2,1-3H3
• InChIKey: JSUSJKVXOGJOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-{1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1366322
• LogD (pH = 7.4): 2.180022
• Log P: 2.1806064
• 摩尔折射率: 115.7717 cm^3
• 极化性: 44.046234 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -4.81
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7