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

• ChemBase编号: 530985
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(C(=O)NCc2ncncc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccncn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H30N4O3/c1-29-20-6-7-22(21(14-20)23(28)25-15-17-8-11-24-16-26-17)30-19-9-12-27(13-10-19)18-4-2-3-5-18/h6-8,11,14,16,18-19H,2-5,9-10,12-13,15H2,1H3,(H,25,28)
• InChIKey: DMMOPIKZCBVNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(4-pyrimidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.532336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.376793
• LogD (pH = 7.4): -0.056381144
• Log P: 1.9961623
• 摩尔折射率: 115.5785 cm^3
• 极化性: 44.487785 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 1.8
• LOG S: -4.26
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6