(2E)-3-(3-fluorophenyl)-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 499159
• 分子式: C27H31FN4O2
• 平均质量: 462.5590432
• 单一同位素质量: 462.24310447
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cc(F)ccc3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C27H31FN4O2/c1-30(19-23-17-29-31(2)20-23)18-22-6-9-25(10-7-22)34-26-12-14-32(15-13-26)27(33)11-8-21-4-3-5-24(28)16-21/h3-11,16-17,20,26H,12-15,18-19H2,1-2H3/b11-8+
• InChIKey: KGXIFVUUPNMSNS-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-1-{4-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• 别名: 1-[4-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3849248
• LogD (pH = 7.4): 3.116483
• Log P: 3.665139
• 摩尔折射率: 144.9348 cm^3
• 极化性: 50.49922 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8