N-methyl-N-{2-phenyl-1-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]ethyl}oxane-4-carboxamide

• ChemBase编号: 561985
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(C(N(C(=O)C2CCOCC2)C)Cc2ccccc2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)C(N(C(=O)C1CCOCC1)C)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O4/c1-3-7-23-19-24(28-34-23)27(32)30-14-10-21(11-15-30)25(18-20-8-5-4-6-9-20)29(2)26(31)22-12-16-33-17-13-22/h4-6,8-9,19,21-22,25H,3,7,10-18H2,1-2H3
• InChIKey: NVQYSJXWUAAGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]ethyl}oxane-4-carboxamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]ethyl}oxane-4-carboxamide
• 别名: N-methyl-N-(2-phenyl-1-{1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}ethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3964934
• LogD (pH = 7.4): 3.3964946
• Log P: 3.3964949
• 摩尔折射率: 132.6033 cm^3
• 极化性: 50.431488 Å^3
• 极化表面积: 75.88 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: 1.62
• LOG S: -4.23
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6