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

• ChemBase编号: 678962
• 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(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H27N5O2/c1-17-14-20(27-26-17)16-28-12-8-22(9-13-28)30-21-4-2-19(3-5-21)23(29)25-15-18-6-10-24-11-7-18/h2-7,10-11,14,22H,8-9,12-13,15-16H2,1H3,(H,25,29)(H,26,27)
• InChIKey: WANUQRALCYDLOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.459871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44723952
• LogD (pH = 7.4): 1.2280389
• Log P: 1.5035261
• 摩尔折射率: 117.1721 cm^3
• 极化性: 44.376743 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: -4.81
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7