4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 474876
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C24H34N4O3/c1-26(16-18-15-25-27(2)17-18)24(29)19-8-9-22(23(14-19)30-3)31-21-10-12-28(13-11-21)20-6-4-5-7-20/h8-9,14-15,17,20-21H,4-7,10-13,16H2,1-3H3
• InChIKey: VYRQWRVVLCFLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87303096
• LogD (pH = 7.4): 0.47425124
• Log P: 2.4897368
• 摩尔折射率: 133.2365 cm^3
• 极化性: 46.68515 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 2.08
• LOG S: -4.04
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6