N-(3,4-dimethoxyphenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase编号: 794375
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H34N4O2/c1-29-23-8-7-20(15-24(23)30-2)26-21-6-4-12-28(18-21)22-9-13-27(14-10-22)17-19-5-3-11-25-16-19/h3,5,7-8,11,15-16,21-22,26H,4,6,9-10,12-14,17-18H2,1-2H3
• InChIKey: ZLGMWTJAGWLSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1'-(3-pyridinylmethyl)-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.367815
• LogD (pH = 7.4): -0.13335568
• Log P: 2.1484973
• 摩尔折射率: 122.3153 cm^3
• 极化性: 47.057053 Å^3
• 极化表面积: 49.86 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: 2.36
• LOG S: -2.83
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 5