2-(4-{4-[4-(2-hydroxyphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 403523
• 分子式: C29H35N5O2
• 平均质量: 485.6205
• 单一同位素质量: 485.27907539
• SMILES: N1(c2c(O)cccc2)CCN(C2CCN(c3ccc(CC(=O)NCc4ncccc4)cc3)CC2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1ccccc1O)NCc1ccccn1
• InChI: InChI=1S/C29H35N5O2/c35-28-7-2-1-6-27(28)34-19-17-33(18-20-34)26-12-15-32(16-13-26)25-10-8-23(9-11-25)21-29(36)31-22-24-5-3-4-14-30-24/h1-11,14,26,35H,12-13,15-22H2,(H,31,36)
• InChIKey: CJAOMWZHTZMRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[4-(2-hydroxyphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-{4-[4-(2-hydroxyphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(4-{4-[4-(2-hydroxyphenyl)-1-piperazinyl]-1-piperidinyl}phenyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.203482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4916483
• LogD (pH = 7.4): 2.288391
• Log P: 3.0894594
• 摩尔折射率: 144.4272 cm^3
• 极化性: 54.880836 Å^3
• 极化表面积: 71.94 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: 2
• Log P: 1.86
• LOG S: -6.03
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 7