2-(4-methoxyphenyl)-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 511227
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(NC(Cc2cnccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NC(Cc1cccnc1)C
• InChI: InChI=1S/C28H34N4O2/c1-21(18-23-4-3-15-29-20-23)30-25-13-16-32(17-14-25)26-9-7-24(8-10-26)31-28(33)19-22-5-11-27(34-2)12-6-22/h3-12,15,20-21,25,30H,13-14,16-19H2,1-2H3,(H,31,33)
• InChIKey: WSSKPNIYHJFXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[4-(4-{[1-(pyridin-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[4-(4-{[1-methyl-2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.493006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6182255
• LogD (pH = 7.4): 1.2773463
• Log P: 3.8514638
• 摩尔折射率: 138.3206 cm^3
• 极化性: 52.619503 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.65
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8