1-(pyridin-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 370013
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(CC(C(=O)NCCN2c3c(CCC2)cccc3)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H28N4O/c27-22(19-9-6-15-26(17-19)21-11-3-4-12-23-21)24-13-16-25-14-5-8-18-7-1-2-10-20(18)25/h1-4,7,10-12,19H,5-6,8-9,13-17H2,(H,24,27)
• InChIKey: UVDIYZBJDHVDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.771435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.571442
• LogD (pH = 7.4): 3.4537418
• Log P: 3.4980483
• 摩尔折射率: 110.0182 cm^3
• 极化性: 41.23685 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.06
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5