(2E)-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pent-2-enamide

• ChemBase编号: 385189
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)/C=C/C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)/C=C/C(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H34N2O2/c1-18(2)5-10-22(25)24(17-20-11-14-23(3)15-12-20)16-13-19-6-8-21(26-4)9-7-19/h5-10,18,20H,11-17H2,1-4H3/b10-5+
• InChIKey: FSPXQSSCHMHPPX-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pent-2-enamide
• IUPAC传统名: (2E)-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pent-2-enamide
• 别名: (2E)-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methyl-4-piperidinyl)methyl]-2-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4576229
• LogD (pH = 7.4): 2.0721722
• Log P: 3.6344495
• 摩尔折射率: 109.83 cm^3
• 极化性: 42.25003 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.13
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6