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

• ChemBase编号: 403122
• 分子式: C27H35N3O
• 平均质量: 417.5863
• 单一同位素质量: 417.27801276
• SMILES: c1(c2ncccc2ccc1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1cccc2c1nccc2)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C27H35N3O/c1-3-29(21-25-11-5-10-24-12-6-15-28-27(24)25)19-23-9-7-16-30(20-23)17-14-22-8-4-13-26(18-22)31-2/h4-6,8,10-13,15,18,23H,3,7,9,14,16-17,19-21H2,1-2H3
• InChIKey: OFCIMLLGJKIIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(quinolin-8-ylmethyl)amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-(8-quinolinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71371466
• LogD (pH = 7.4): 1.6860158
• Log P: 4.813532
• 摩尔折射率: 129.2717 cm^3
• 极化性: 51.67865 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.36
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7