2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-1-[3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 379070
• 分子式: C32H36N4O3S
• 平均质量: 556.71824
• 单一同位素质量: 556.25081203
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCN(c3ncccc3)CC2)c(OCC(=O)N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)COc1ccc(cc1CN1CCN(CC1)c1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C32H36N4O3S/c37-21-24-6-5-13-36(19-24)32(38)22-39-29-11-10-25(28-23-40-30-8-2-1-7-27(28)30)18-26(29)20-34-14-16-35(17-15-34)31-9-3-4-12-33-31/h1-4,7-12,18,23-24,37H,5-6,13-17,19-22H2
• InChIKey: YJQBEPAGHBUBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-1-[3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: {1-[(4-(1-benzothien-3-yl)-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.401069
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.237049
• LogD (pH = 7.4): 4.0145736
• Log P: 4.333856
• 摩尔折射率: 160.3891 cm^3
• 极化性: 63.806633 Å^3
• 极化表面积: 69.14 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: 1
• Log P: 4.26
• LOG S: -6.64
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 8