8-methyl-3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 512666
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(=O)c2c(ncn1CCC1N(C(C)C)CCCC1)c(ccc2)C
• Canonical SMILES: CC(N1CCCCC1CCn1cnc2c(c1=O)cccc2C)C
• InChI: InChI=1S/C19H27N3O/c1-14(2)22-11-5-4-8-16(22)10-12-21-13-20-18-15(3)7-6-9-17(18)19(21)23/h6-7,9,13-14,16H,4-5,8,10-12H2,1-3H3
• InChIKey: VFIRUXPSGDTOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-isopropylpiperidin-2-yl)ethyl]-8-methylquinazolin-4-one
• 别名: 3-[2-(1-isopropylpiperidin-2-yl)ethyl]-8-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1655984
• LogD (pH = 7.4): 1.1177176
• Log P: 3.2239597
• 摩尔折射率: 96.7014 cm^3
• 极化性: 35.9618 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: 3.52
• LOG S: -4.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4