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

• ChemBase编号: 762392
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)[nH]nc(c1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2[nH]nc(c2)C)C)ccc1OC
• InChI: InChI=1S/C21H30N4O3/c1-15-12-18(23-22-15)21(26)25-10-5-6-17(14-25)24(2)11-9-16-7-8-19(27-3)20(13-16)28-4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H,22,23)
• InChIKey: PRSUHTKLIZARLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.893073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3389447
• LogD (pH = 7.4): 0.29692912
• Log P: 1.4984033
• 摩尔折射率: 110.6105 cm^3
• 极化性: 41.82834 Å^3
• 极化表面积: 70.69 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: 0.82
• LOG S: -2.72
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7