1,3-dimethyl-6-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 864943
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H25N3O4/c1-14-6-8-16(9-7-14)27-13-15-5-4-10-23(12-15)19(25)17-11-18(24)22(3)20(26)21(17)2/h6-9,11,15H,4-5,10,12-13H2,1-3H3
• InChIKey: ZJOJVXCQVQZJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5278867
• LogD (pH = 7.4): 1.5278872
• Log P: 1.5278872
• 摩尔折射率: 102.4282 cm^3
• 极化性: 38.667416 Å^3
• 极化表面积: 70.16 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: 2.49
• LOG S: -4.04
• 极化表面积: 73.54 Å^2
• 可自由旋转的化学键: 4