1-(6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 834608
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C23H30N4O2/c1-18(28)19-9-10-23(24-16-19)27-11-5-6-20(17-27)25-12-14-26(15-13-25)21-7-3-4-8-22(21)29-2/h3-4,7-10,16,20H,5-6,11-15,17H2,1-2H3
• InChIKey: DISRIWGNLPYSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-(6-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-3-pyridinyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.074297
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3772401
• LogD (pH = 7.4): 2.8715656
• Log P: 3.0805
• 摩尔折射率: 117.2881 cm^3
• 极化性: 44.201763 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.68
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5