N-cyclopropyl-4-(2-oxopyrrolidin-1-yl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 775783
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: N(C(=O)c1ccc(N2C(=O)CCC2)cc1)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C28H35N3O3/c32-27-8-5-17-30(27)24-11-9-23(10-12-24)28(33)31(25-13-14-25)21-22-6-4-7-26(20-22)34-19-18-29-15-2-1-3-16-29/h4,6-7,9-12,20,25H,1-3,5,8,13-19,21H2
• InChIKey: KBQPYTJZCLOUKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3833805
• LogD (pH = 7.4): 2.0405555
• Log P: 3.5013947
• 摩尔折射率: 134.2521 cm^3
• 极化性: 51.585308 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9