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

• ChemBase编号: 768792
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)noc(c1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2noc(c2)C)C)ccc1OC
• InChI: InChI=1S/C21H29N3O4/c1-15-12-18(22-28-15)21(25)24-10-5-6-17(14-24)23(2)11-9-16-7-8-19(26-3)20(13-16)27-4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3
• InChIKey: QDSDUGYAPQGSES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74462277
• LogD (pH = 7.4): 0.8923786
• Log P: 2.403196
• 摩尔折射率: 108.6738 cm^3
• 极化性: 41.022182 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.71
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5