N-(1-cycloheptylpiperidin-3-yl)-2,6-dimethylbenzamide

• ChemBase编号: 701069
• 分子式: C21H32N2O
• 平均质量: 328.49158
• 单一同位素质量: 328.25146365
• SMILES: C(=O)(c1c(cccc1C)C)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1c(C)cccc1C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H32N2O/c1-16-9-7-10-17(2)20(16)21(24)22-18-11-8-14-23(15-18)19-12-5-3-4-6-13-19/h7,9-10,18-19H,3-6,8,11-15H2,1-2H3,(H,22,24)
• InChIKey: NTCFIGIBTHSUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2,6-dimethylbenzamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2,6-dimethylbenzamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2,6-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.738982
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4413222
• LogD (pH = 7.4): 2.7924001
• Log P: 4.802453
• 摩尔折射率: 100.961 cm^3
• 极化性: 38.87532 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.82
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3