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

• ChemBase编号: 497960
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(=O)c2c(ncn1CCC1CCN(CC1)C1CCCC1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)ncn(c2=O)CCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H26ClN3O/c21-16-5-6-18-19(13-16)22-14-24(20(18)25)12-9-15-7-10-23(11-8-15)17-3-1-2-4-17/h5-6,13-15,17H,1-4,7-12H2
• InChIKey: AZXCHJSUOCYVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-chloro-3-[2-(1-cyclopentylpiperidin-4-yl)ethyl]quinazolin-4-one
• 别名: 7-chloro-3-[2-(1-cyclopentylpiperidin-4-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): 0.27865505
• LogD (pH = 7.4): 0.9196735
• Log P: 3.7611861
• 摩尔折射率: 103.9612 cm^3
• 极化性: 39.01916 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: 3.69
• LOG S: -4.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4