2-methyl-1-(3-{[(6-methylhept-5-en-2-yl)amino]methyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 607482
• 分子式: C18H34N2O
• 平均质量: 294.47536
• 单一同位素质量: 294.26711372
• SMILES: N1(C(=O)C(C)C)CC(CNC(CCC=C(C)C)C)CCC1
• Canonical SMILES: CC(NCC1CCCN(C1)C(=O)C(C)C)CCC=C(C)C
• InChI: InChI=1S/C18H34N2O/c1-14(2)8-6-9-16(5)19-12-17-10-7-11-20(13-17)18(21)15(3)4/h8,15-17,19H,6-7,9-13H2,1-5H3
• InChIKey: AQLJPIVUCCPIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(3-{[(6-methylhept-5-en-2-yl)amino]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(3-{[(6-methylhept-5-en-2-yl)amino]methyl}piperidin-1-yl)propan-1-one
• 别名: (1,5-dimethyl-4-hexen-1-yl)[(1-isobutyryl-3-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.07958573
• LogD (pH = 7.4): 0.31728622
• Log P: 3.3175526
• 摩尔折射率: 91.2293 cm^3
• 极化性: 35.66766 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: 2.47
• LOG S: -3.45
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7