N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 703641
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCC1CN(C(=O)C1)C1CC1
• InChI: InChI=1S/C25H37N3O3/c1-25(2,3)17-27-11-9-21(10-12-27)31-22-6-4-5-19(14-22)24(30)26-15-18-13-23(29)28(16-18)20-7-8-20/h4-6,14,18,20-21H,7-13,15-17H2,1-3H3,(H,26,30)
• InChIKey: WZWBSTOVTNVCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.597125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1653649
• LogD (pH = 7.4): 0.30318525
• Log P: 2.1370604
• 摩尔折射率: 122.4957 cm^3
• 极化性: 47.53318 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.81
• LOG S: -4.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8