3-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 427628
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1([nH]nc(c1)C)CN1CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-17-12-20(27-26-17)16-28-10-7-21(8-11-28)30-22-6-2-5-19(13-22)23(29)25-15-18-4-3-9-24-14-18/h2-6,9,12-14,21H,7-8,10-11,15-16H2,1H3,(H,25,29)(H,26,27)
• InChIKey: XGCFOVMSVZNLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-piperidinyl}oxy)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.251954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3858405
• LogD (pH = 7.4): 1.2402183
• Log P: 1.5035261
• 摩尔折射率: 117.1721 cm^3
• 极化性: 44.377613 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 1.75
• LOG S: -4.66
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7