3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase编号: 566847
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3ncncc3)ccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCC1)NCc1ccncn1
• InChI: InChI=1S/C22H28N4O2/c27-22(24-15-18-8-11-23-16-25-18)17-4-3-7-21(14-17)28-20-9-12-26(13-10-20)19-5-1-2-6-19/h3-4,7-8,11,14,16,19-20H,1-2,5-6,9-10,12-13,15H2,(H,24,27)
• InChIKey: VBATYEFOPJYYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(pyrimidin-4-ylmethyl)benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(4-pyrimidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.395145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2289592
• LogD (pH = 7.4): 0.06332518
• Log P: 2.1538336
• 摩尔折射率: 109.1153 cm^3
• 极化性: 41.96349 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.38
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6