5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one

• ChemBase编号: 609123
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CCN(CC2CCCC2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C23H38N4O3/c28-21-7-3-10-25(21)11-4-12-27-18-20(8-9-22(27)29)23(30)26-15-13-24(14-16-26)17-19-5-1-2-6-19/h19-20H,1-18H2
• InChIKey: FDLZATUNHVNVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• 别名: 5-{[4-(cyclopentylmethyl)-1-piperazinyl]carbonyl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3825266
• LogD (pH = 7.4): -0.611757
• Log P: 0.15703267
• 摩尔折射率: 116.7022 cm^3
• 极化性: 45.34393 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 2.06
• LOG S: 0.07
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7