N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 418190
• 分子式: C22H32N2O
• 平均质量: 340.50228
• 单一同位素质量: 340.25146365
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)C1CC=CCC1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)C1CCC=CC1)CCc1ccccc1
• InChI: InChI=1S/C22H32N2O/c1-23-15-12-20(13-16-23)18-24(17-14-19-8-4-2-5-9-19)22(25)21-10-6-3-7-11-21/h2-6,8-9,20-21H,7,10-18H2,1H3
• InChIKey: WAAYBUDUCUKNEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)cyclohex-3-ene-1-carboxamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49235824
• LogD (pH = 7.4): 2.106908
• Log P: 3.6691856
• 摩尔折射率: 106.2148 cm^3
• 极化性: 40.86471 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.52
• LOG S: -3.39
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6