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

• ChemBase编号: 430835
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(CC(CN(Cc2ncccc2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C22H31N3O/c1-24(18-21-7-3-4-13-23-21)16-20-6-5-14-25(17-20)15-12-19-8-10-22(26-2)11-9-19/h3-4,7-11,13,20H,5-6,12,14-18H2,1-2H3
• InChIKey: XXQXOAJGWAFVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-2-ylmethyl)amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-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): -1.3778708
• LogD (pH = 7.4): 0.83086944
• Log P: 3.1628687
• 摩尔折射率: 107.9227 cm^3
• 极化性: 42.23986 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: -2.54
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7