2-methoxy-N-{1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 740236
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(ccc2)cccc3)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H28N4O2/c1-33-25-12-5-4-11-24(25)27(32)29-26-13-16-28-31(26)22-14-17-30(18-15-22)19-21-9-6-8-20-7-2-3-10-23(20)21/h2-13,16,22H,14-15,17-19H2,1H3,(H,29,32)
• InChIKey: SJZJLKMGOQPYRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8605624
• LogD (pH = 7.4): 2.3253188
• Log P: 4.1653666
• 摩尔折射率: 142.7253 cm^3
• 极化性: 51.162216 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5