3-[(dimethylamino)methyl]-N-[(1-hydroxycyclohexyl)methyl]benzamide

• ChemBase编号: 696038
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(NCC1(O)CCCCC1)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C17H26N2O2/c1-19(2)12-14-7-6-8-15(11-14)16(20)18-13-17(21)9-4-3-5-10-17/h6-8,11,21H,3-5,9-10,12-13H2,1-2H3,(H,18,20)
• InChIKey: NBBLLJLFHVIEEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-N-[(1-hydroxycyclohexyl)methyl]benzamide
• IUPAC传统名: 3-[(dimethylamino)methyl]-N-[(1-hydroxycyclohexyl)methyl]benzamide
• 别名: 3-[(dimethylamino)methyl]-N-[(1-hydroxycyclohexyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.270713
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.68662626
• LogD (pH = 7.4): 1.0856557
• Log P: 2.0218961
• 摩尔折射率: 85.7719 cm^3
• 极化性: 32.98721 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.93
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4