3-(1-methylpiperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide

• ChemBase编号: 470474
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(c2c(CCC1)cccc2)CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H31N3O/c1-22-13-4-6-17(16-22)10-11-20(24)21-12-15-23-14-5-8-18-7-2-3-9-19(18)23/h2-3,7,9,17H,4-6,8,10-16H2,1H3,(H,21,24)
• InChIKey: YJSNBACSMWMIHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.234983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.505207
• LogD (pH = 7.4): 1.0901196
• Log P: 2.7853594
• 摩尔折射率: 100.6162 cm^3
• 极化性: 38.45934 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.87
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6