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

• ChemBase编号: 602875
• 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(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H27N5O2/c1-27-16-19(15-26-27)17-28-10-7-21(8-11-28)30-22-6-2-5-20(12-22)23(29)25-14-18-4-3-9-24-13-18/h2-6,9,12-13,15-16,21H,7-8,10-11,14,17H2,1H3,(H,25,29)
• InChIKey: FLCQXJBFWGIABL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7351177
• LogD (pH = 7.4): 1.057635
• Log P: 1.5758309
• 摩尔折射率: 127.9191 cm^3
• 极化性: 44.376423 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: -4.5
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7