N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1H-pyrazol-3-ylmethyl)piperidin-3-amine

• ChemBase编号: 556645
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c(cc[nH]1)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2n[nH]cc2)C)ccc1OC
• InChI: InChI=1S/C20H30N4O2/c1-23(12-9-16-6-7-19(25-2)20(13-16)26-3)18-5-4-11-24(15-18)14-17-8-10-21-22-17/h6-8,10,13,18H,4-5,9,11-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: FXCDEXJWWAKRIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93962806
• LogD (pH = 7.4): 0.33645144
• Log P: 2.4822993
• 摩尔折射率: 105.2902 cm^3
• 极化性: 40.585953 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -1.69
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6