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

• ChemBase编号: 646892
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(CCc2c(OC)cccc2)CCC(CN(Cc2cnccc2)C)CC1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C22H31N3O/c1-24(18-20-6-5-12-23-16-20)17-19-9-13-25(14-10-19)15-11-21-7-3-4-8-22(21)26-2/h3-8,12,16,19H,9-11,13-15,17-18H2,1-2H3
• InChIKey: OJJKJYMFXKLALD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2321146
• LogD (pH = 7.4): -0.118834294
• Log P: 3.03984
• 摩尔折射率: 108.5437 cm^3
• 极化性: 42.24056 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: 3.17
• LOG S: -2.27
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7