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

• ChemBase编号: 865949
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H27N3O/c1-14(2)20-8-5-15(6-9-20)10-18(22)21-12-17(13-21)16-4-3-7-19-11-16/h3-4,7,11,14-15,17H,5-6,8-10,12-13H2,1-2H3
• InChIKey: QFDMJIYKLMILIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• 别名: 3-{1-[(1-isopropyl-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): -2.2697566
• LogD (pH = 7.4): -0.77621716
• Log P: 1.149564
• 摩尔折射率: 88.979 cm^3
• 极化性: 34.647823 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: 1.51
• LOG S: -1.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4