1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 345358
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(CC(N(CCc2ncccc2)C)CCC1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H33N3O2/c1-4-28-23-16-19(10-11-22(23)27-3)17-26-14-7-9-21(18-26)25(2)15-12-20-8-5-6-13-24-20/h5-6,8,10-11,13,16,21H,4,7,9,12,14-15,17-18H2,1-3H3
• InChIKey: LKFOEOXSJIMRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-(3-ethoxy-4-methoxybenzyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16515654
• LogD (pH = 7.4): 1.4214759
• Log P: 3.2656024
• 摩尔折射率: 114.1389 cm^3
• 极化性: 44.73672 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.44
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6