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

• ChemBase编号: 656317
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)NC2CCC2)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NC1CCC1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O2/c1-17-5-6-22(21(15-17)23(27)25-19-3-2-4-19)28-20-9-13-26(14-10-20)16-18-7-11-24-12-8-18/h5-8,11-12,15,19-20H,2-4,9-10,13-14,16H2,1H3,(H,25,27)
• InChIKey: PGEYKXTWZPCHKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3015785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4037735
• LogD (pH = 7.4): 2.166324
• Log P: 2.8470523
• 摩尔折射率: 111.2565 cm^3
• 极化性: 42.779667 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.7
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6