3-ethyl-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pentan-1-one

• ChemBase编号: 678712
• 分子式: C16H30N2O
• 平均质量: 266.4222
• 单一同位素质量: 266.23581359
• SMILES: N1(C(=O)CC(CC)CC)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCC(CC(=O)N1CC(C1)N1CCCCC1C)CC
• InChI: InChI=1S/C16H30N2O/c1-4-14(5-2)10-16(19)17-11-15(12-17)18-9-7-6-8-13(18)3/h13-15H,4-12H2,1-3H3
• InChIKey: QSLCGVUICZLQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pentan-1-one
• IUPAC传统名: 3-ethyl-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]pentan-1-one
• 别名: 1-[1-(3-ethylpentanoyl)azetidin-3-yl]-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.38620895
• LogD (pH = 7.4): 2.155996
• Log P: 2.9121525
• 摩尔折射率: 79.5189 cm^3
• 极化性: 31.480774 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.51
• LOG S: -4.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5