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

• ChemBase编号: 410937
• 分子式: C23H25ClN2O5
• 平均质量: 444.908
• 单一同位素质量: 444.14519959
• SMILES: C(=O)(C(=O)N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)c1occc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C(=O)c1ccco1)NC1CCCC1
• InChI: InChI=1S/C23H25ClN2O5/c24-18-14-15(22(28)25-16-4-1-2-5-16)7-8-19(18)31-17-9-11-26(12-10-17)23(29)21(27)20-6-3-13-30-20/h3,6-8,13-14,16-17H,1-2,4-5,9-12H2,(H,25,28)
• InChIKey: BNOAPAYDDDOTRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8764174
• LogD (pH = 7.4): 2.8764176
• Log P: 2.8764176
• 摩尔折射率: 115.4395 cm^3
• 极化性: 44.178455 Å^3
• 极化表面积: 88.85 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: 2.63
• LOG S: -5.92
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6