(2E)-1-[4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one

• ChemBase编号: 388935
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(C(=O)/C=C/c2ccccc2)CCC(C2=CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(=CC1)C1CCN(CC1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H26N2O/c1-21-13-9-18(10-14-21)19-11-15-22(16-12-19)20(23)8-7-17-5-3-2-4-6-17/h2-9,19H,10-16H2,1H3/b8-7+
• InChIKey: KLVKYCVUDUGRJC-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
• IUPAC传统名: (2E)-1-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
• 别名: 1-methyl-4-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.35874557
• LogD (pH = 7.4): 1.3576096
• Log P: 2.6389005
• 摩尔折射率: 97.7366 cm^3
• 极化性: 37.01241 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.23
• LOG S: -4.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3