3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 403422
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C19H21ClN4O2/c20-14-5-6-17(21-12-14)23-7-9-24(10-8-23)19(26)15-11-13-3-1-2-4-16(13)22-18(15)25/h5-6,11-12H,1-4,7-10H2,(H,22,25)
• InChIKey: YKCDTWCQLZCWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8801701
• LogD (pH = 7.4): 1.9118563
• Log P: 1.9123832
• 摩尔折射率: 102.6691 cm^3
• 极化性: 38.005642 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2