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

• ChemBase编号: 472930
• 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(Cc2ncccc2)C)CC1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C22H31N3O/c1-24(18-21-8-5-6-13-23-21)17-19-10-14-25(15-11-19)16-12-20-7-3-4-9-22(20)26-2/h3-9,13,19H,10-12,14-18H2,1-2H3
• InChIKey: YDOOVGYOAZOCKR-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-2-ylmethyl)amine
• IUPAC传统名: ({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)(pyridin-2-ylmethyl)amine
• 别名: ({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.56165
• LogD (pH = 7.4): 0.71210593
• Log P: 3.121312
• 摩尔折射率: 108.0215 cm^3
• 极化性: 42.241425 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: -2.7
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7