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

• ChemBase编号: 417880
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1ccn[nH]1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-26(16-17-9-12-24-25-17)23(28)21-15-20(29-2)7-8-22(21)30-19-10-13-27(14-11-19)18-5-3-4-6-18/h7-9,12,15,18-19H,3-6,10-11,13-14,16H2,1-2H3,(H,24,25)
• InChIKey: VTAYVMOHBPWCPS-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-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.973954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0867974
• LogD (pH = 7.4): 0.23433137
• Log P: 2.286062
• 摩尔折射率: 117.898 cm^3
• 极化性: 44.926514 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: 2.41
• LOG S: -3.96
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6