2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 647395
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(nnc([nH]1)C)C(NC(=O)c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(c1nnc([nH]1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N5O3/c1-15(22-25-16(2)26-27-22)24-23(29)20-14-19(30-3)8-9-21(20)31-18-10-12-28(13-11-18)17-6-4-5-7-17/h8-9,14-15,17-18H,4-7,10-13H2,1-3H3,(H,24,29)(H,25,26,27)
• InChIKey: YSLDNOYHYKRLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.320866
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8492886
• LogD (pH = 7.4): -0.5286645
• Log P: 1.2501539
• 摩尔折射率: 120.869 cm^3
• 极化性: 45.829002 Å^3
• 极化表面积: 92.37 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: 2
• Log P: 1.65
• LOG S: -5.07
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 6