N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(propan-2-yloxy)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 647967
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N(C(=O)COC(C)C)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)COC(C)C)Cc1ccncc1
• InChI: InChI=1S/C23H38N4O2/c1-19(2)29-18-23(28)27(16-20-4-10-24-11-5-20)17-21-6-14-26(15-7-21)22-8-12-25(3)13-9-22/h4-5,10-11,19,21-22H,6-9,12-18H2,1-3H3
• InChIKey: UZGWKIVBXCOMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(propan-2-yloxy)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-isopropoxy-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-isopropoxy-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.765217
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1570306
• LogD (pH = 7.4): -1.7226069
• Log P: 1.037339
• 摩尔折射率: 118.056 cm^3
• 极化性: 46.072018 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.32
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8