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

• ChemBase编号: 635804
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1cnccc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2cccnc2)C)ccc1OC
• InChI: InChI=1S/C22H31N3O2/c1-24(13-10-18-8-9-21(26-2)22(14-18)27-3)20-7-5-12-25(17-20)16-19-6-4-11-23-15-19/h4,6,8-9,11,14-15,20H,5,7,10,12-13,16-17H2,1-3H3
• InChIKey: ASGJXPGUZXIJKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6995085
• LogD (pH = 7.4): 0.69173723
• Log P: 2.878971
• 摩尔折射率: 109.9681 cm^3
• 极化性: 42.890976 Å^3
• 极化表面积: 37.83 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: 0
• Log P: 3.12
• LOG S: -1.43
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6