N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 434504
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: N1(CCC(CNC(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C27H38N4O2/c1-21(2)31-17-10-22(11-18-31)19-29-27(32)23-6-8-25(9-7-23)33-26-12-15-30(16-13-26)20-24-5-3-4-14-28-24/h3-9,14,21-22,26H,10-13,15-20H2,1-2H3,(H,29,32)
• InChIKey: LDDYQFBZOPJHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-isopropylpiperidin-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-isopropyl-4-piperidinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.060499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3150954
• LogD (pH = 7.4): 0.3135685
• Log P: 2.7657595
• 摩尔折射率: 133.3174 cm^3
• 极化性: 51.755943 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.93
• LOG S: -4.49
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7