N-(3,5-dimethoxyphenyl)-3-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 560678
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: N1(Cc2cc(OCCO)ccc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)CCC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C25H34N2O5/c1-30-23-14-21(15-24(16-23)31-2)26-25(29)9-8-19-6-4-10-27(17-19)18-20-5-3-7-22(13-20)32-12-11-28/h3,5,7,13-16,19,28H,4,6,8-12,17-18H2,1-2H3,(H,26,29)
• InChIKey: OCJPDKGCJIEVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-{1-[3-(2-hydroxyethoxy)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.426815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.06502846
• LogD (pH = 7.4): 1.6361203
• Log P: 2.9700632
• 摩尔折射率: 126.0409 cm^3
• 极化性: 48.503544 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.26
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9