2-[(4-ethylcyclohexyl)formamido]-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 763608
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: C(=O)(NCC(=O)NCC1CN(CCC1)C)C1CCC(CC1)CC
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C18H33N3O2/c1-3-14-6-8-16(9-7-14)18(23)20-12-17(22)19-11-15-5-4-10-21(2)13-15/h14-16H,3-13H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: UKNQRFNDZCVZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethylcyclohexyl)formamido]-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(4-ethylcyclohexyl)formamido]-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: 4-ethyl-N-(2-{[(1-methylpiperidin-3-yl)methyl]amino}-2-oxoethyl)cyclohexanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.475139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7052215
• LogD (pH = 7.4): -0.08302767
• Log P: 1.4621581
• 摩尔折射率: 92.6882 cm^3
• 极化性: 36.36792 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6