3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-6-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 437246
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(=O)c2c(ncn1CCC1N(C3CCCC3)CCCC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)n(cn2)CCC1CCCCN1C1CCCC1
• InChI: InChI=1S/C21H29N3O/c1-16-9-10-20-19(14-16)21(25)23(15-22-20)13-11-18-8-4-5-12-24(18)17-6-2-3-7-17/h9-10,14-15,17-18H,2-8,11-13H2,1H3
• InChIKey: OPXNZTIIHHCBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-6-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-6-methylquinazolin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-6-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 极化性: 38.91544 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34073362
• LogD (pH = 7.4): 1.271813
• Log P: 3.8052785
• 摩尔折射率: 103.9472 cm^3

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.02