1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase编号: 404956
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(C(=O)CC2=CCCCC2)CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CC1=CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O/c1-22(16-19-11-6-3-7-12-19)20-13-8-14-23(17-20)21(24)15-18-9-4-2-5-10-18/h3,6-7,9,11-12,20H,2,4-5,8,10,13-17H2,1H3
• InChIKey: BNOQMCZNDKFXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-(cyclohex-1-en-1-yl)ethanone
• 别名: N-benzyl-1-(1-cyclohexen-1-ylacetyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4675859
• LogD (pH = 7.4): 2.1597319
• Log P: 3.5222702
• 摩尔折射率: 100.7295 cm^3
• 极化性: 39.016773 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: 4.28
• LOG S: -3.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5