N-({1-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 516227
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CN2CC(=CCC2)CNC(=O)C)c2c(cc(cc2)C)CCC1
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C20H27N3O2/c1-15-7-8-19-18(11-15)6-4-10-23(19)20(25)14-22-9-3-5-17(13-22)12-21-16(2)24/h5,7-8,11H,3-4,6,9-10,12-14H2,1-2H3,(H,21,24)
• InChIKey: MPYHXAPDZOOEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.524191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03165125
• LogD (pH = 7.4): 1.1993536
• Log P: 1.2833061
• 摩尔折射率: 100.6803 cm^3
• 极化性: 38.261574 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.69
• LOG S: -3.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4