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

• ChemBase编号: 709357
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C23H27N5O2/c1-27-16-19(15-26-27)17-28-12-8-22(9-13-28)30-21-4-2-20(3-5-21)23(29)25-14-18-6-10-24-11-7-18/h2-7,10-11,15-16,22H,8-9,12-14,17H2,1H3,(H,25,29)
• InChIKey: VLEAHJHRZDCNGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7957172
• LogD (pH = 7.4): 1.0395112
• Log P: 1.5758309
• 摩尔折射率: 127.9191 cm^3
• 极化性: 44.375557 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.51
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7