[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 739960
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(CCC(CN(Cc2ccncc2)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccncc1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H31N3O/c1-24-14-9-21(10-15-24)18-25(17-20-7-12-23-13-8-20)16-11-19-3-5-22(26-2)6-4-19/h3-8,12-13,21H,9-11,14-18H2,1-2H3
• InChIKey: DMLLOWMRZWWJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7035713
• LogD (pH = 7.4): -1.2433902
• Log P: 3.03984
• 摩尔折射率: 108.5437 cm^3
• 极化性: 42.238728 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: 3.0
• LOG S: -1.86
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7