2-(1-ethylpiperidin-4-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 611443
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CC(C1)c1cnccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H25N3O/c1-2-19-8-5-14(6-9-19)10-17(21)20-12-16(13-20)15-4-3-7-18-11-15/h3-4,7,11,14,16H,2,5-6,8-10,12-13H2,1H3
• InChIKey: BKJLBTPDFJSDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• 别名: 3-{1-[(1-ethyl-4-piperidinyl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5760412
• LogD (pH = 7.4): -0.9223674
• Log P: 0.73298895
• 摩尔折射率: 84.5602 cm^3
• 极化性: 32.804443 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.16
• LOG S: -0.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4