2-methyl-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 674822
• 分子式: C18H27NO
• 平均质量: 273.41308
• 单一同位素质量: 273.20926449
• SMILES: N1(C(=O)C(C)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)C(C)C
• InChI: InChI=1S/C18H27NO/c1-14(2)18(20)19-12-6-8-16(13-19)10-11-17-9-5-4-7-15(17)3/h4-5,7,9,14,16H,6,8,10-13H2,1-3H3
• InChIKey: VMWDSIUQNIFUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-isobutyryl-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.412287
• LogD (pH = 7.4): 4.4122877
• Log P: 4.4122877
• 摩尔折射率: 84.4125 cm^3
• 极化性: 32.775455 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.17
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3