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

• ChemBase编号: 552947
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C25H37N3O4/c1-20-5-2-3-6-23(20)32-22-9-13-27(14-10-22)25(30)21-7-8-24(29)28(19-21)12-4-11-26-15-17-31-18-16-26/h2-3,5-6,21-22H,4,7-19H2,1H3
• InChIKey: PXHDYWGIFKGTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-[4-(2-methylphenoxy)piperidine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• 别名: 5-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-1-[3-(4-morpholinyl)propyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28069863
• LogD (pH = 7.4): 1.0139939
• Log P: 1.1334333
• 摩尔折射率: 124.4415 cm^3
• 极化性: 48.376064 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.31
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7