N,N-diethyl-1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 768934
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C)CC
• InChI: InChI=1S/C21H29N3O2/c1-4-24(5-2)21(26)16-8-10-23(11-9-16)14-18-13-17-7-6-15(3)12-19(17)22-20(18)25/h6-7,12-13,16H,4-5,8-11,14H2,1-3H3,(H,22,25)
• InChIKey: QLNZGSGUXBVNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxamide
• 别名: N,N-diethyl-1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.559492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5059041
• LogD (pH = 7.4): 1.2470163
• Log P: 2.3612256
• 摩尔折射率: 107.6737 cm^3
• 极化性: 40.178776 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.17
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5