N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 858662
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n1n(cc(c1)CNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H29N5O2/c1-2-29-17-19(16-27-29)15-26-24(30)20-6-8-22(9-7-20)31-23-10-13-28(14-11-23)18-21-5-3-4-12-25-21/h3-9,12,16-17,23H,2,10-11,13-15,18H2,1H3,(H,26,30)
• InChIKey: VZWGTIKXYXBGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.92556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35172662
• LogD (pH = 7.4): 1.8169143
• Log P: 2.0141108
• 摩尔折射率: 132.1455 cm^3
• 极化性: 46.21781 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.27
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7