1-{3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 828064
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O4/c22-15-4-7-20(17(24)18-15)8-5-16(23)21-6-2-1-3-14(21)13-19-9-11-25-12-10-19/h4,7,14H,1-3,5-6,8-13H2,(H,18,22,24)
• InChIKey: GJXLIFGGNXLVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[2-(4-morpholinylmethyl)-1-piperidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9190925
• LogD (pH = 7.4): -0.6726625
• Log P: -0.5659321
• 摩尔折射率: 92.1714 cm^3
• 极化性: 35.530815 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.19
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 5