2-methoxy-2-phenyl-N-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 735494
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2cnccc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-30-22(19-7-3-2-4-8-19)23(29)26-21-9-13-25-28(21)20-10-14-27(15-11-20)17-18-6-5-12-24-16-18/h2-9,12-13,16,20,22H,10-11,14-15,17H2,1H3,(H,26,29)
• InChIKey: XZMHPGUWLUISGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5112768
• LogD (pH = 7.4): 1.2595001
• Log P: 2.0240219
• 摩尔折射率: 127.7958 cm^3
• 极化性: 44.598743 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: 1.38
• LOG S: -4.2
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6