1-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 405846
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: C(=O)(NC(C)C)C1CCN(C2CCN(CC2)Cc2ccc(C#CCCO)cc2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C25H37N3O2/c1-20(2)26-25(30)23-10-16-28(17-11-23)24-12-14-27(15-13-24)19-22-8-6-21(7-9-22)5-3-4-18-29/h6-9,20,23-24,29H,4,10-19H2,1-2H3,(H,26,30)
• InChIKey: BZBHCCGPDSYADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.450237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6983101
• LogD (pH = 7.4): -0.40495324
• Log P: 2.1998312
• 摩尔折射率: 121.5228 cm^3
• 极化性: 47.639637 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -3.54
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7