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

• ChemBase编号: 694799
• 分子式: C22H27ClN4O2
• 平均质量: 414.92838
• 单一同位素质量: 414.1822538
• SMILES: c1(C(=O)NCc2ncncc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccncn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H27ClN4O2/c23-16-5-6-21(20(13-16)22(28)25-14-17-7-10-24-15-26-17)29-19-8-11-27(12-9-19)18-3-1-2-4-18/h5-7,10,13,15,18-19H,1-4,8-9,11-12,14H2,(H,25,28)
• InChIKey: GWRAMZVAKROFSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.14

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.509133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6085924
• LogD (pH = 7.4): 0.72906226
• Log P: 2.7578783
• 摩尔折射率: 113.9201 cm^3
• 极化性: 43.838932 Å^3
• 极化表面积: 67.35 Å^2