N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 715286
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1(nccc1)c1cc(CN2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C26H34N4O2/c1-28(16-12-21-10-11-25(31-2)26(18-21)32-3)24-9-5-14-29(20-24)19-22-7-4-8-23(17-22)30-15-6-13-27-30/h4,6-8,10-11,13,15,17-18,24H,5,9,12,14,16,19-20H2,1-3H3
• InChIKey: JYJCTDYTVQJMOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40075672
• LogD (pH = 7.4): 1.9020119
• Log P: 4.1824617
• 摩尔折射率: 130.4867 cm^3
• 极化性: 50.884144 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.55
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7