(2E)-3-(2,3-difluorophenyl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)prop-2-en-1-one

• ChemBase编号: 700567
• 分子式: C29H31F2N3O
• 平均质量: 475.5727464
• 单一同位素质量: 475.24351907
• SMILES: N1(C(=O)/C=C/c2c(c(F)ccc2)F)CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)/C=C/c1cccc(c1F)F)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C29H31F2N3O/c1-33(21-23-12-16-32-17-13-23)27(20-22-6-3-2-4-7-22)24-14-18-34(19-15-24)28(35)11-10-25-8-5-9-26(30)29(25)31/h2-13,16-17,24,27H,14-15,18-21H2,1H3/b11-10+
• InChIKey: HVZDVNVYDNLXCP-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(2,3-difluorophenyl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-3-(2,3-difluorophenyl)-1-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)prop-2-en-1-one
• 别名: (1-{1-[(2E)-3-(2,3-difluorophenyl)-2-propenoyl]-4-piperidinyl}-2-phenylethyl)methyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7135888
• LogD (pH = 7.4): 2.9027073
• Log P: 5.129009
• 摩尔折射率: 136.8709 cm^3
• 极化性: 51.771866 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8