2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-N-methylbutanamide

• ChemBase编号: 537846
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(C(=O)NC)CC)cc1)C1CC1
• Canonical SMILES: CNC(=O)C(NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CC
• InChI: InChI=1S/C21H29N3O4/c1-3-18(20(26)22-2)23-19(25)14-6-8-16(9-7-14)28-17-10-12-24(13-11-17)21(27)15-4-5-15/h6-9,15,17-18H,3-5,10-13H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: VBMBMRBGDREDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-N-methylbutanamide
• IUPAC传统名: 2-({4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]phenyl}formamido)-N-methylbutanamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-{1-[(methylamino)carbonyl]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.75673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9093906
• LogD (pH = 7.4): 0.909391
• Log P: 0.909391
• 摩尔折射率: 105.4392 cm^3
• 极化性: 40.609245 Å^3
• 极化表面积: 87.74 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: 1.24
• LOG S: -3.08
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7