({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 315795
• 分子式: C26H33N3O
• 平均质量: 403.55972
• 单一同位素质量: 403.26236269
• SMILES: c1(c2ncccc2ccc1)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C26H33N3O/c1-28(20-24-8-3-7-23-9-4-15-27-26(23)24)18-22-6-5-16-29(19-22)17-14-21-10-12-25(30-2)13-11-21/h3-4,7-13,15,22H,5-6,14,16-20H2,1-2H3
• InChIKey: VOAIOXWEMPBVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-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): -1.2814802
• LogD (pH = 7.4): 1.288556
• Log P: 4.4567237
• 摩尔折射率: 124.5231 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: -3.46
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7