(2E)-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpent-2-enamide

• ChemBase编号: 334240
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(/C=C/C(C)C)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)/C=C/C(C)C)C
• InChI: InChI=1S/C22H34N2O2/c1-18(2)5-10-22(25)23(3)17-20-12-15-24(16-13-20)14-11-19-6-8-21(26-4)9-7-19/h5-10,18,20H,11-17H2,1-4H3/b10-5+
• InChIKey: UFRJKECBEKGPBG-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpent-2-enamide
• IUPAC传统名: (2E)-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethylpent-2-enamide
• 别名: (2E)-N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,4-dimethyl-2-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4005586
• LogD (pH = 7.4): 1.9606557
• Log P: 3.6344495
• 摩尔折射率: 109.83 cm^3
• 极化性: 42.171684 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: 4.28
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6