2-(1-propylpiperidin-4-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 739546
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)C(c2ncccc2)CCCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H31N3O/c1-2-12-22-14-9-17(10-15-22)16-20(24)23-13-6-4-8-19(23)18-7-3-5-11-21-18/h3,5,7,11,17,19H,2,4,6,8-10,12-16H2,1H3
• InChIKey: SEZFNOLEGJZMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 2-{1-[(1-propyl-4-piperidinyl)acetyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7325871
• LogD (pH = 7.4): 0.67959785
• Log P: 2.6222165
• 摩尔折射率: 97.6541 cm^3
• 极化性: 38.334724 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.74
• LOG S: -2.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5