3-chloro-N-(3-cyclopentylpropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 498135
• 分子式: C21H31ClN2O4S
• 平均质量: 442.99984
• 单一同位素质量: 442.16930616
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCCC3CCCC3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCCC1CCCC1
• InChI: InChI=1S/C21H31ClN2O4S/c1-29(26,27)24-13-10-18(11-14-24)28-20-9-8-17(15-19(20)22)21(25)23-12-4-7-16-5-2-3-6-16/h8-9,15-16,18H,2-7,10-14H2,1H3,(H,23,25)
• InChIKey: SFJQXBGRANIENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(3-cyclopentylpropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-(3-cyclopentylpropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-(3-cyclopentylpropyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.691669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7235727
• LogD (pH = 7.4): 2.723573
• Log P: 2.723573
• 摩尔折射率: 115.0474 cm^3
• 极化性: 45.412914 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.63
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7