1-benzoyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 451579
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCC(CC1)NCCc1nc2c(c(n1)C)CCCC2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H30N4O/c1-17-20-9-5-6-10-21(20)26-22(25-17)11-14-24-19-12-15-27(16-13-19)23(28)18-7-3-2-4-8-18/h2-4,7-8,19,24H,5-6,9-16H2,1H3
• InChIKey: PVPYVXJKZQZGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-benzoyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine
• 别名: 1-benzoyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50292444
• LogD (pH = 7.4): 0.5505881
• Log P: 2.804818
• 摩尔折射率: 112.2231 cm^3
• 极化性: 42.823555 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5