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

• ChemBase编号: 509828
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2c3c(ncc2)cccc3)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccnc2c1cccc2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C27H35N3O2/c1-31-18-17-30(20-23-11-14-28-26-9-5-4-8-25(23)26)19-22-12-15-29(16-13-22)21-24-7-3-6-10-27(24)32-2/h3-11,14,22H,12-13,15-21H2,1-2H3
• InChIKey: NKHMXODPVAZABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(quinolin-4-ylmethyl)amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(4-quinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3368003
• LogD (pH = 7.4): 0.48315066
• Log P: 4.0795302
• 摩尔折射率: 130.9104 cm^3
• 极化性: 52.40047 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -2.22
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8