3-chloro-N-cyclopentyl-4-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 769545
• 分子式: C26H31ClN2O2
• 平均质量: 438.98954
• 单一同位素质量: 438.20740592
• SMILES: C(=O)(c1cc(c(OC2CCN(C3Cc4c(C3)cccc4)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C1Cc2c(C1)cccc2)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H31ClN2O2/c27-24-17-20(26(30)28-21-7-3-4-8-21)9-10-25(24)31-23-11-13-29(14-12-23)22-15-18-5-1-2-6-19(18)16-22/h1-2,5-6,9-10,17,21-23H,3-4,7-8,11-16H2,(H,28,30)
• InChIKey: NYROKECCGZQLHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7626785
• LogD (pH = 7.4): 3.3317308
• Log P: 4.9882336
• 摩尔折射率: 125.5128 cm^3
• 极化性: 48.43864 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5