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

• ChemBase编号: 601536
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1n[nH]c(c1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-17-14-18(26-25-17)16-27(2)24(29)22-15-21(30-3)8-9-23(22)31-20-10-12-28(13-11-20)19-6-4-5-7-19/h8-9,14-15,19-20H,4-7,10-13,16H2,1-3H3,(H,25,26)
• InChIKey: YYMYQBUDBPXOSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72578126
• LogD (pH = 7.4): 0.59537154
• Log P: 2.647094
• 摩尔折射率: 122.648 cm^3
• 极化性: 46.68813 Å^3
• 极化表面积: 70.69 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: 2.68
• LOG S: -4.65
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6