N-[(3-methoxyphenyl)methyl]-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 356636
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)noc(c1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C21H27N3O4/c1-15-11-19(23-28-15)21(26)24-10-4-6-16(14-24)8-9-20(25)22-13-17-5-3-7-18(12-17)27-2/h3,5,7,11-12,16H,4,6,8-10,13-14H2,1-2H3,(H,22,25)
• InChIKey: FYYWWWLSHDBVDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.908287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.988965
• LogD (pH = 7.4): 1.9889652
• Log P: 1.9889652
• 摩尔折射率: 106.4252 cm^3
• 极化性: 40.114902 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.58
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6