[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 507121
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(CCC(CN(Cc2cnccc2)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccnc1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H31N3O/c1-24-13-9-20(10-14-24)17-25(18-21-4-3-12-23-16-21)15-11-19-5-7-22(26-2)8-6-19/h3-8,12,16,20H,9-11,13-15,17-18H2,1-2H3
• InChIKey: MIULNDJDOSHIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6873393
• LogD (pH = 7.4): -1.1354914
• Log P: 3.03984
• 摩尔折射率: 108.5437 cm^3
• 极化性: 42.238987 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: -1.18
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7