1-cyclopentyl-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 343900
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: N1(CC(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C23H29N5O2/c29-21-10-9-17(15-28(21)18-5-1-2-6-18)23(30)27-13-11-26(12-14-27)22-19-7-3-4-8-20(19)24-16-25-22/h3-4,7-8,16-18H,1-2,5-6,9-15H2
• InChIKey: SEVSGQJTLJNFBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1804361
• LogD (pH = 7.4): 2.2460072
• Log P: 2.2469127
• 摩尔折射率: 115.4749 cm^3
• 极化性: 45.037395 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.53
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3