3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 615731
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: c1(scc(c1)CN1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C24H32N4O2S/c1-19(29)22-15-21(18-31-22)17-26-10-4-5-20(16-26)7-8-24(30)28-13-11-27(12-14-28)23-6-2-3-9-25-23/h2-3,6,9,15,18,20H,4-5,7-8,10-14,16-17H2,1H3
• InChIKey: PTRGUEZQEVYGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{4-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.097363114
• LogD (pH = 7.4): 2.5465233
• Log P: 2.9248405
• 摩尔折射率: 125.6952 cm^3
• 极化性: 47.78518 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.39
• LOG S: -3.98
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7