4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}benzamide

• ChemBase编号: 634055
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C(=O)(NC1CN(Cc2cc(OC)ccc2)CCC1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H30N2O3/c1-25(2,29)14-13-19-9-11-21(12-10-19)24(28)26-22-7-5-15-27(18-22)17-20-6-4-8-23(16-20)30-3/h4,6,8-12,16,22,29H,5,7,15,17-18H2,1-3H3,(H,26,28)
• InChIKey: UFWQIJXMRPEJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}benzamide
• 别名: 4-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-[1-(3-methoxybenzyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.690748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3841921
• LogD (pH = 7.4): 3.0694487
• Log P: 3.502219
• 摩尔折射率: 117.844 cm^3
• 极化性: 45.8371 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -5.44
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6