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

• ChemBase编号: 396170
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: C(=O)(c1c(OC2CCN(Cc3ncccc3)CC2)cccc1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccccc1OC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C24H29N5O2/c1-18-15-26-23(27-18)17-28(2)24(30)21-8-3-4-9-22(21)31-20-10-13-29(14-11-20)16-19-7-5-6-12-25-19/h3-9,12,15,20H,10-11,13-14,16-17H2,1-2H3,(H,26,27)
• InChIKey: WXCPTJWRZFAXHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69721705
• LogD (pH = 7.4): 1.3424468
• Log P: 1.5391854
• 摩尔折射率: 120.2635 cm^3
• 极化性: 46.232933 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: 1.46
• LOG S: -4.45
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7