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

• ChemBase编号: 772000
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(CC(=O)N)CC2)cc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c21-19(25)14-24-11-8-18(9-12-24)27-17-6-4-15(5-7-17)20(26)23-13-16-3-1-2-10-22-16/h1-7,10,18H,8-9,11-14H2,(H2,21,25)(H,23,26)
• InChIKey: LKDBEAWCLJDHIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(carbamoylmethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(carbamoylmethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-{[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.830117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.31915
• LogD (pH = 7.4): 0.039540447
• Log P: 0.17601031
• 摩尔折射率: 101.7877 cm^3
• 极化性: 39.27555 Å^3
• 极化表面积: 97.55 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.18
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7