3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 819724
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: N1(CC2CC=CCC2)CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C21H30N2O/c24-21(22-20-9-5-2-6-10-20)12-11-18-13-15-23(16-14-18)17-19-7-3-1-4-8-19/h1-3,5-6,9-10,18-19H,4,7-8,11-17H2,(H,22,24)
• InChIKey: HWGZDUYRHJJCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: 3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5929492
• LogD (pH = 7.4): 1.0701574
• Log P: 4.0831137
• 摩尔折射率: 102.685 cm^3
• 极化性: 39.007732 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.75
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6