3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-8-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase编号: 662993
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(=O)c2c(ncn1CCC1N(C3CCCC3)CCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ncn(c2=O)CCC1CCCCN1C1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-26-19-11-6-10-18-20(19)22-15-23(21(18)25)14-12-17-9-4-5-13-24(17)16-7-2-3-8-16/h6,10-11,15-17H,2-5,7-9,12-14H2,1H3
• InChIKey: MLTUMWCGXCMYMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.32320943
• LogD (pH = 7.4): 0.6082786
• Log P: 3.134186
• 摩尔折射率: 105.3692 cm^3
• 极化性: 39.666157 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4