3-({1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}oxy)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 359602
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1)C(CCn1nccc1)C
• Canonical SMILES: CC(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1)CCn1cccn1
• InChI: InChI=1S/C25H31N5O2/c1-20(8-16-30-13-4-12-28-30)29-14-9-23(10-15-29)32-24-7-2-6-22(17-24)25(31)27-19-21-5-3-11-26-18-21/h2-7,11-13,17-18,20,23H,8-10,14-16,19H2,1H3,(H,27,31)
• InChIKey: HYHPCQDAYOSVGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2104245
• LogD (pH = 7.4): 0.38089982
• Log P: 2.1296134
• 摩尔折射率: 136.6797 cm^3
• 极化性: 48.063473 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9