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

• ChemBase编号: 670871
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(CC(CN(Cc2cnccc2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C22H31N3O/c1-24(16-20-5-3-12-23-15-20)17-21-6-4-13-25(18-21)14-11-19-7-9-22(26-2)10-8-19/h3,5,7-10,12,15,21H,4,6,11,13-14,16-18H2,1-2H3
• InChIKey: AMLNEANAJVCJJO-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-3-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-3-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): -2.193381
• LogD (pH = 7.4): 0.44080558
• Log P: 3.0813968
• 摩尔折射率: 108.4449 cm^3
• 极化性: 42.23899 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: -2.12
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7