3-chloro-N-cyclopentyl-4-{[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 534658
• 分子式: C23H31ClN2O4
• 平均质量: 434.95624
• 单一同位素质量: 434.19723516
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)C(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)C(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C23H31ClN2O4/c1-3-15(2)21(27)23(29)26-12-10-18(11-13-26)30-20-9-8-16(14-19(20)24)22(28)25-17-6-4-5-7-17/h8-9,14-15,17-18H,3-7,10-13H2,1-2H3,(H,25,28)
• InChIKey: BMKPAHDBCBRAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(3-methyl-2-oxopentanoyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(3-methyl-2-oxopentanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.789037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.079648
• LogD (pH = 7.4): 4.0796485
• Log P: 4.0796485
• 摩尔折射率: 116.585 cm^3
• 极化性: 45.05353 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6