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

• ChemBase编号: 669060
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(CCC(CN(Cc2ncccc2)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccccn1)CC1CCN(CC1)C
• InChI: InChI=1S/C22H31N3O/c1-24-14-10-20(11-15-24)17-25(18-21-5-3-4-13-23-21)16-12-19-6-8-22(26-2)9-7-19/h3-9,13,20H,10-12,14-18H2,1-2H3
• InChIKey: FDRITFALDFZDDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0132499
• LogD (pH = 7.4): 0.1354659
• Log P: 3.121312
• 摩尔折射率: 108.0215 cm^3
• 极化性: 42.239857 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: -2.2
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7