4,6-dimethyl-1-{2-oxo-2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 767330
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCCC1)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H30N4O2/c1-15-11-16(2)23(19(25)20-15)14-18(24)22-10-6-7-17(13-22)12-21-8-4-3-5-9-21/h11,17H,3-10,12-14H2,1-2H3
• InChIKey: WMXHFPATKYINLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-oxo-2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-oxo-2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]ethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-oxo-2-[3-(1-piperidinylmethyl)-1-piperidinyl]ethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.22487
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8754141
• LogD (pH = 7.4): -1.6711291
• Log P: 0.53314
• 摩尔折射率: 100.2836 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4