N-benzyl-3-[(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 515270
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1[nH]c(cc1CN1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1n[nH]c(c1)C(C)C)NCc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-19(2)25-16-22(28-29-25)18-30-13-11-23(12-14-30)32-24-10-6-9-21(15-24)26(31)27-17-20-7-4-3-5-8-20/h3-10,15-16,19,23H,11-14,17-18H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: OZIZBYUBGDTYTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.036301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4570336
• LogD (pH = 7.4): 3.7269502
• Log P: 3.8383558
• 摩尔折射率: 128.4831 cm^3
• 极化性: 48.965923 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -6.13
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7