N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine

• ChemBase编号: 500101
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)noc(c1)CC(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)C(=O)c1noc(c1)CC(C)C)C
• InChI: InChI=1S/C24H35N3O4/c1-17(2)13-20-15-21(25-31-20)24(28)27-11-6-7-19(16-27)26(3)12-10-18-8-9-22(29-4)23(14-18)30-5/h8-9,14-15,17,19H,6-7,10-13,16H2,1-5H3
• InChIKey: ZXYNHYJNTHAPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5-isobutyl-3-isoxazolyl)carbonyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5094874
• LogD (pH = 7.4): 2.146489
• Log P: 3.6573062
• 摩尔折射率: 122.3474 cm^3
• 极化性: 46.534184 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.87
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6