N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-imidazol-2-ylmethyl)-N-methylpiperidin-3-amine

• ChemBase编号: 643865
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1c([nH]cc1)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ncc[nH]2)C)ccc1OC
• InChI: InChI=1S/C20H30N4O2/c1-23(12-8-16-6-7-18(25-2)19(13-16)26-3)17-5-4-11-24(14-17)15-20-21-9-10-22-20/h6-7,9-10,13,17H,4-5,8,11-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: HDLFHIURXANDAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9802207
• LogD (pH = 7.4): -0.11638303
• Log P: 2.0513399
• 摩尔折射率: 104.4068 cm^3
• 极化性: 40.59294 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: 2.45
• LOG S: -1.7
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6