2-methoxy-N-(3-{4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 833016
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N3CCN(Cc4cscc4)CC3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N1CCN(CC1)Cc1ccsc1
• InChI: InChI=1S/C28H34N4O2S/c1-34-27-8-3-2-7-26(27)28(33)29-23-5-4-6-25(19-23)31-12-9-24(10-13-31)32-16-14-30(15-17-32)20-22-11-18-35-21-22/h2-8,11,18-19,21,24H,9-10,12-17,20H2,1H3,(H,29,33)
• InChIKey: PWKZBXMMYHGWMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(3-{4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2-methoxy-N-(3-{4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]piperidin-1-yl}phenyl)benzamide
• 别名: 2-methoxy-N-(3-{4-[4-(3-thienylmethyl)-1-piperazinyl]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.982441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4256952
• LogD (pH = 7.4): 3.1578588
• Log P: 4.394344
• 摩尔折射率: 145.7029 cm^3
• 极化性: 54.84914 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.07
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6