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

• ChemBase编号: 336994
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)N(Cc1ccncc1)CC
• InChI: InChI=1S/C23H33N3O2/c1-4-26(17-19-10-12-24-13-11-19)21-7-6-14-25(18-21)16-20-8-9-22(27-3)23(15-20)28-5-2/h8-13,15,21H,4-7,14,16-18H2,1-3H3
• InChIKey: BSOSVDKLNUNTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-(3-ethoxy-4-methoxybenzyl)-N-ethyl-N-(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): -0.11837284
• LogD (pH = 7.4): 1.4686083
• Log P: 3.3039258
• 摩尔折射率: 114.7103 cm^3
• 极化性: 44.811363 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: 3.95
• LOG S: -1.83
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5