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

• ChemBase编号: 379244
• 分子式: C22H29ClN2O4
• 平均质量: 420.92966
• 单一同位素质量: 420.1815851
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CCCO1)NC1CCCC1
• InChI: InChI=1S/C22H29ClN2O4/c23-18-14-15(21(26)24-16-4-1-2-5-16)7-8-19(18)29-17-9-11-25(12-10-17)22(27)20-6-3-13-28-20/h7-8,14,16-17,20H,1-6,9-13H2,(H,24,26)
• InChIKey: UUUCMDCPYMDHPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.54597
• LogD (pH = 7.4): 2.5459702
• Log P: 2.5459702
• 摩尔折射率: 111.1763 cm^3
• 极化性: 43.114273 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.08
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5