3-{1-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 754757
• 分子式: C24H33F2N3O2
• 平均质量: 433.5345264
• 单一同位素质量: 433.25408375
• SMILES: N1(C(=O)/C=C/c2c(cc(cc2)F)F)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)/C=C/c1ccc(cc1F)F)C
• InChI: InChI=1S/C24H33F2N3O2/c1-27-14-11-21(12-15-27)28(2)23(30)9-5-18-4-3-13-29(17-18)24(31)10-7-19-6-8-20(25)16-22(19)26/h6-8,10,16,18,21H,3-5,9,11-15,17H2,1-2H3/b10-7+
• InChIKey: URCCVCVCEOACFP-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[(2E)-3-(2,4-difluorophenyl)-2-propenoyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40758213
• LogD (pH = 7.4): 1.3329773
• Log P: 2.5133498
• 摩尔折射率: 119.656 cm^3
• 极化性: 45.135033 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6