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

• ChemBase编号: 441023
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C25H35N3O4/c1-19-5-2-6-22(17-19)32-21-10-15-27(16-11-21)25(31)20-8-9-24(30)28(18-20)14-4-13-26-12-3-7-23(26)29/h2,5-6,17,20-21H,3-4,7-16,18H2,1H3
• InChIKey: INCCOXJIIGHMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-[4-(3-methylphenoxy)piperidine-1-carbonyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• 别名: 5-{[4-(3-methylphenoxy)-1-piperidinyl]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): 0.8058303
• LogD (pH = 7.4): 0.8058311
• Log P: 0.8058311
• 摩尔折射率: 122.5335 cm^3
• 极化性: 47.374096 Å^3
• 极化表面积: 70.16 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: 1.33
• LOG S: -2.18
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7