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

• ChemBase编号: 426748
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cc(no1)C(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2onc(c2)C(C)C)C)ccc1OC
• InChI: InChI=1S/C23H33N3O4/c1-16(2)19-14-22(30-24-19)23(27)26-11-6-7-18(15-26)25(3)12-10-17-8-9-20(28-4)21(13-17)29-5/h8-9,13-14,16,18H,6-7,10-12,15H2,1-5H3
• InChIKey: YNYYUONZLSZYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-isopropyl-1,2-oxazole-5-carbonyl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-isopropyl-5-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): -0.035134703
• LogD (pH = 7.4): 1.6018722
• Log P: 3.1126778
• 摩尔折射率: 117.5665 cm^3
• 极化性: 44.6933 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.48
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 5