6-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidine-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 588634
• 分子式: C23H32N4O5
• 平均质量: 444.52398
• 单一同位素质量: 444.23727014
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C23H32N4O5/c1-24(12-10-16-8-9-19(31-4)20(13-16)32-5)17-7-6-11-27(15-17)22(29)18-14-21(28)26(3)23(30)25(18)2/h8-9,13-14,17H,6-7,10-12,15H2,1-5H3
• InChIKey: XGCPPQCXLQLTCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1057284
• LogD (pH = 7.4): -0.4687322
• Log P: 1.042098
• 摩尔折射率: 122.2079 cm^3
• 极化性: 46.40409 Å^3
• 极化表面积: 82.63 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: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.32
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 5