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

• ChemBase编号: 773025
• 分子式: C29H34N4O2S
• 平均质量: 502.67086
• 单一同位素质量: 502.24024735
• SMILES: N1(C(=O)/C=C/c2sccc2)CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1)/C=C/c1cccs1
• InChI: InChI=1S/C29H34N4O2S/c34-29(9-8-28-7-3-19-36-28)33-13-10-26(11-14-33)35-27-6-1-4-24(20-27)22-31-15-17-32(18-16-31)23-25-5-2-12-30-21-25/h1-9,12,19-21,26H,10-11,13-18,22-23H2/b9-8+
• InChIKey: FLXNHNRLCXAVHW-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3429196
• LogD (pH = 7.4): 3.0797732
• Log P: 3.6369054
• 摩尔折射率: 146.5981 cm^3
• 极化性: 56.36155 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.0
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8