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

• ChemBase编号: 327736
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H29N3O3/c1-16-5-4-7-18(23)21(16)10-8-19(24)22-9-3-2-6-17(22)15-20-11-13-25-14-12-20/h4-5,7,17H,2-3,6,8-15H2,1H3
• InChIKey: TWIWQMNDNGKSCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8448457
• LogD (pH = 7.4): 0.4034221
• Log P: 0.5082935
• 摩尔折射率: 100.0665 cm^3
• 极化性: 37.69831 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.22
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5