4-[4-(benzyloxy)piperidine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 858080
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)OCc2ccccc2)C1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c25-21-14-18(15-24(21)19-8-4-5-9-19)22(26)23-12-10-20(11-13-23)27-16-17-6-2-1-3-7-17/h1-3,6-7,18-20H,4-5,8-16H2
• InChIKey: KZPVNALZZLWPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(benzyloxy)piperidine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-[4-(benzyloxy)piperidine-1-carbonyl]-1-cyclopentylpyrrolidin-2-one
• 别名: 4-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-cyclopentyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.703489
• LogD (pH = 7.4): 1.7034893
• Log P: 1.7034893
• 摩尔折射率: 104.3574 cm^3
• 极化性: 40.713245 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5