4-[(dimethylamino)methyl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide

• ChemBase编号: 406263
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(NC1(CN2CCCC2)CCCCC1)c1ccc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)NC1(CCCCC1)CN1CCCC1)C
• InChI: InChI=1S/C21H33N3O/c1-23(2)16-18-8-10-19(11-9-18)20(25)22-21(12-4-3-5-13-21)17-24-14-6-7-15-24/h8-11H,3-7,12-17H2,1-2H3,(H,22,25)
• InChIKey: OSBIPGIGUYEXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide
• 别名: 4-[(dimethylamino)methyl]-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.107771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1488914
• LogD (pH = 7.4): 0.010184764
• Log P: 3.1364403
• 摩尔折射率: 105.0397 cm^3
• 极化性: 40.54986 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.17
• LOG S: -4.41
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6