2-cyclopropyl-5-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 739636
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C18H27N3O4/c1-25-9-3-7-18(12-22)6-2-8-21(11-18)17(24)14-10-19-15(13-4-5-13)20-16(14)23/h10,13,22H,2-9,11-12H2,1H3,(H,19,20,23)
• InChIKey: PJUFPCCXUCDVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09362093
• LogD (pH = 7.4): -0.10422685
• Log P: -0.09348126
• 摩尔折射率: 93.1071 cm^3
• 极化性: 35.965126 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.97
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 7