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

• ChemBase编号: 501696
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n1c(cc([nH]1)C)CN(C(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C24H29N5O2/c1-18-15-21(27-26-18)16-28(2)24(30)19-6-8-22(9-7-19)31-23-10-13-29(14-11-23)17-20-5-3-4-12-25-20/h3-9,12,15,23H,10-11,13-14,16-17H2,1-2H3,(H,26,27)
• InChIKey: NPUAHYRXNHOJEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37651503
• LogD (pH = 7.4): 1.8413846
• Log P: 2.038336
• 摩尔折射率: 121.7051 cm^3
• 极化性: 46.220444 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.79
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7