ethyl 4-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 384256
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)OCC)CCC(NCc2nc3c(c(n2)C)CCCC3)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H28N4O2/c1-3-24-18(23)22-10-8-14(9-11-22)19-12-17-20-13(2)15-6-4-5-7-16(15)21-17/h14,19H,3-12H2,1-2H3
• InChIKey: RJWOLEPOLQAREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19247219
• LogD (pH = 7.4): 1.4590003
• Log P: 1.8414968
• 摩尔折射率: 93.2254 cm^3
• 极化性: 36.062588 Å^3
• 极化表面积: 67.35 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: 1.96
• LOG S: -2.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5