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

• ChemBase编号: 520170
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1(c(ncc1)C)CCCNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCCn1ccnc1C
• InChI: InChI=1S/C25H31N5O2/c1-20-26-14-18-30(20)15-4-13-28-25(31)21-6-8-23(9-7-21)32-24-10-16-29(17-11-24)19-22-5-2-3-12-27-22/h2-3,5-9,12,14,18,24H,4,10-11,13,15-17,19H2,1H3,(H,28,31)
• InChIKey: YYIXAKKFQQDHTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0635395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0804087
• LogD (pH = 7.4): 1.1526982
• Log P: 1.594921
• 摩尔折射率: 125.1275 cm^3
• 极化性: 48.072113 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: 1.94
• LOG S: -5.4
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9