6-methyl-1-{3-[4-(3-methylphenoxy)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 693495
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H26N2O3/c1-16-5-3-7-19(15-16)26-18-9-12-22(13-10-18)20(24)11-14-23-17(2)6-4-8-21(23)25/h3-8,15,18H,9-14H2,1-2H3
• InChIKey: KCJCRPVTUORQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-[4-(3-methylphenoxy)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-[4-(3-methylphenoxy)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 6-methyl-1-{3-[4-(3-methylphenoxy)-1-piperidinyl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9636487
• LogD (pH = 7.4): 1.9636488
• Log P: 1.9636488
• 摩尔折射率: 104.1861 cm^3
• 极化性: 39.027744 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: 2.87
• LOG S: -4.24
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5