3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase编号: 511200
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(=O)c2c(ncn1CCC1N(C3CCCC3)CCCC1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncn(c2=O)CCC1CCCCN1C1CCCC1
• InChI: InChI=1S/C20H26FN3O/c21-15-8-9-18-19(13-15)22-14-23(20(18)25)12-10-17-7-3-4-11-24(17)16-5-1-2-6-16/h8-9,13-14,16-17H,1-7,10-12H2
• InChIKey: VKWWACLTUCFTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-fluoroquinazolin-4-one
• 别名: 3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-7-fluoroquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.023926625
• LogD (pH = 7.4): 0.8991547
• Log P: 3.434559
• 摩尔折射率: 99.1224 cm^3
• 极化性: 36.8051 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: 3.59
• LOG S: -4.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4