8-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 548442
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(=O)c2c(ncn1CCN1CCC(CC1)c1ccccc1)c(ccc2)C
• Canonical SMILES: Cc1cccc2c1ncn(c2=O)CCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-17-6-5-9-20-21(17)23-16-25(22(20)26)15-14-24-12-10-19(11-13-24)18-7-3-2-4-8-18/h2-9,16,19H,10-15H2,1H3
• InChIKey: JTTICDWPSSKHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]quinazolin-4-one
• 别名: 8-methyl-3-[2-(4-phenylpiperidin-1-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0658234
• LogD (pH = 7.4): 2.8420413
• Log P: 3.751673
• 摩尔折射率: 107.642 cm^3
• 极化性: 39.964672 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4