[(4-{1-[(3,4-dimethoxypyridin-2-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 547943
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(Cc2c(c(ccn2)OC)OC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C22H31N3O2/c1-24(2)15-17-8-10-18(11-9-17)20-7-5-6-14-25(20)16-19-22(27-4)21(26-3)12-13-23-19/h8-13,20H,5-7,14-16H2,1-4H3
• InChIKey: KHEJKGWITISWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{1-[(3,4-dimethoxypyridin-2-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(4-{1-[(3,4-dimethoxypyridin-2-yl)methyl]piperidin-2-yl}phenyl)methyl]dimethylamine
• 别名: (4-{1-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.416293
• LogD (pH = 7.4): 1.4164588
• Log P: 3.0391026
• 摩尔折射率: 109.8155 cm^3
• 极化性: 42.963043 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.44
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7