3-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 561569
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(c(ccc(c1)CN1CCC(CCC(=O)NCc2cnccc2)CC1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C25H35N3O3/c1-3-31-19-23-15-21(6-8-24(23)30-2)18-28-13-10-20(11-14-28)7-9-25(29)27-17-22-5-4-12-26-16-22/h4-6,8,12,15-16,20H,3,7,9-11,13-14,17-19H2,1-2H3,(H,27,29)
• InChIKey: LTIYTDIDJRUEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[3-(ethoxymethyl)-4-methoxybenzyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.437166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49049172
• LogD (pH = 7.4): 1.2811958
• Log P: 2.619371
• 摩尔折射率: 124.1122 cm^3
• 极化性: 48.16887 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.21
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8