1-(4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 617898
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H35N3O2S/c1-16(2)23-7-4-19(5-8-23)24-10-9-22(14-20(24)6-11-25)13-18-12-21(17(3)26)27-15-18/h12,15-16,19-20,25H,4-11,13-14H2,1-3H3
• InChIKey: NCULOWVFXIKVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.873088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1492767
• LogD (pH = 7.4): -0.7134467
• Log P: 1.4621049
• 摩尔折射率: 113.3899 cm^3
• 极化性: 44.091633 Å^3
• 极化表面积: 47.02 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -0.32
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6