1-{3-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 571552
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCn2c(=O)cccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCn1ccccc1=O)CC1CC1
• InChI: InChI=1S/C18H26N2O3/c21-14-18(12-15-5-6-15)8-3-10-20(13-18)17(23)7-11-19-9-2-1-4-16(19)22/h1-2,4,9,15,21H,3,5-8,10-14H2
• InChIKey: BJWXFJRMFJUGCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.069979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62094235
• LogD (pH = 7.4): 0.6209427
• Log P: 0.6209427
• 摩尔折射率: 90.0764 cm^3
• 极化性: 34.259953 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.25
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 6