(2E)-3-(4-methoxyphenyl)-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one

• ChemBase编号: 400835
• 分子式: C32H38N4O3
• 平均质量: 526.66912
• 单一同位素质量: 526.2943911
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C32H38N4O3/c1-38-29-10-7-26(8-11-29)9-12-32(37)36-16-13-30(14-17-36)39-31-6-2-4-27(22-31)24-34-18-20-35(21-19-34)25-28-5-3-15-33-23-28/h2-12,15,22-23,30H,13-14,16-21,24-25H2,1H3/b12-9+
• InChIKey: ACJMCFJDYXAPSD-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-methoxyphenyl)-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(4-methoxyphenyl)-1-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• 别名: 1-[3-({1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2723669
• LogD (pH = 7.4): 3.0092204
• Log P: 3.5663528
• 摩尔折射率: 156.1714 cm^3
• 极化性: 60.23781 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.73
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8