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

• ChemBase编号: 437436
• 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)Cc1ccncc1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ccncc2)C)ccc1OC
• InChI: InChI=1S/C22H31N3O2/c1-24(14-10-18-6-7-21(26-2)22(15-18)27-3)20-5-4-13-25(17-20)16-19-8-11-23-12-9-19/h6-9,11-12,15,20H,4-5,10,13-14,16-17H2,1-3H3
• InChIKey: JVPNLGFNRSJQCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7395692
• LogD (pH = 7.4): 0.6806019
• Log P: 2.878971
• 摩尔折射率: 109.9681 cm^3
• 极化性: 42.890717 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: -1.44
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6