({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 587579
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: c1(c2ncccc2ccc1)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C26H33N3O/c1-28(20-24-6-3-5-23-7-4-15-27-26(23)24)19-22-13-17-29(18-14-22)16-12-21-8-10-25(30-2)11-9-21/h3-11,15,22H,12-14,16-20H2,1-2H3
• InChIKey: UWXBWKBQPADSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl(8-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3693416
• LogD (pH = 7.4): 0.00955069
• Log P: 4.4151673
• 摩尔折射率: 124.6219 cm^3
• 极化性: 49.830982 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.36
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7