2-methyl-1-(3-{[(2-methylhexan-3-yl)amino]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 444992
• 分子式: C17H34N2O
• 平均质量: 282.46466
• 单一同位素质量: 282.26711372
• SMILES: N1(C(=O)C(C)C)CC(CNC(C(C)C)CCC)CCC1
• Canonical SMILES: CCCC(C(C)C)NCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C17H34N2O/c1-6-8-16(13(2)3)18-11-15-9-7-10-19(12-15)17(20)14(4)5/h13-16,18H,6-12H2,1-5H3
• InChIKey: OXDNWWREPAFFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(3-{[(2-methylhexan-3-yl)amino]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(3-{[(2-methylhexan-3-yl)amino]methyl}piperidin-1-yl)propan-1-one
• 别名: N-[(1-isobutyryl-3-piperidinyl)methyl]-2-methyl-3-hexanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19452183
• LogD (pH = 7.4): 0.33231583
• Log P: 3.434471
• 摩尔折射率: 85.6243 cm^3
• 极化性: 34.05947 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7