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

• ChemBase编号: 728392
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1(=O)c2c(ncn1CCC1N(C3CCCC3)CCCC1)c(Cl)ccc2
• Canonical SMILES: Clc1cccc2c1ncn(c2=O)CCC1CCCCN1C1CCCC1
• InChI: InChI=1S/C20H26ClN3O/c21-18-10-5-9-17-19(18)22-14-23(20(17)25)13-11-16-8-3-4-12-24(16)15-6-1-2-7-15/h5,9-10,14-16H,1-4,6-8,11-13H2
• InChIKey: HRYQHFFUHQEMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-chloro-3-[2-(1-cyclopentylpiperidin-2-yl)ethyl]quinazolin-4-one
• 别名: 8-chloro-3-[2-(1-cyclopentylpiperidin-2-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): 0.43862048
• LogD (pH = 7.4): 1.3709081
• Log P: 3.895902
• 摩尔折射率: 103.7108 cm^3
• 极化性: 39.03529 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: 4.16
• LOG S: -5.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4