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

• ChemBase编号: 324213
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: N1(C(=O)CCc2occc2)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)CCc1ccco1
• InChI: InChI=1S/C24H29ClN2O4/c25-21-16-17(24(29)26-18-4-1-2-5-18)7-9-22(21)31-20-11-13-27(14-12-20)23(28)10-8-19-6-3-15-30-19/h3,6-7,9,15-16,18,20H,1-2,4-5,8,10-14H2,(H,26,29)
• InChIKey: BGLYIBPNJGWICX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2855852
• LogD (pH = 7.4): 3.2855856
• Log P: 3.2855856
• 摩尔折射率: 119.3044 cm^3
• 极化性: 45.91169 Å^3
• 极化表面积: 71.78 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: 3.08
• LOG S: -6.45
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7