N-[4-({[1-(cyclohexylmethyl)piperidin-3-yl]amino}methyl)phenyl]acetamide

• ChemBase编号: 748485
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(CC2CCCCC2)CC(NCc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H33N3O/c1-17(25)23-20-11-9-18(10-12-20)14-22-21-8-5-13-24(16-21)15-19-6-3-2-4-7-19/h9-12,19,21-22H,2-8,13-16H2,1H3,(H,23,25)
• InChIKey: DDLGVPWFXVWKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[1-(cyclohexylmethyl)piperidin-3-yl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[1-(cyclohexylmethyl)piperidin-3-yl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({[1-(cyclohexylmethyl)-3-piperidinyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5069967
• LogD (pH = 7.4): 0.94086015
• Log P: 3.3677974
• 摩尔折射率: 105.1443 cm^3
• 极化性: 40.761574 Å^3
• 极化表面积: 44.37 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: 4.0
• LOG S: -3.5
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6