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

• ChemBase编号: 422753
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1(c(CN2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ccc1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1cccn1c1cccnc1)C
• InChI: InChI=1S/C26H34N4O2/c1-28(16-12-21-10-11-25(31-2)26(17-21)32-3)23-8-5-14-29(19-23)20-24-9-6-15-30(24)22-7-4-13-27-18-22/h4,6-7,9-11,13,15,17-18,23H,5,8,12,14,16,19-20H2,1-3H3
• InChIKey: PONNGPHWIJHJBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.009220819
• LogD (pH = 7.4): 1.5571443
• Log P: 3.7604907
• 摩尔折射率: 139.598 cm^3
• 极化性: 50.8933 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: 4.36
• LOG S: -2.23
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7