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

• ChemBase编号: 700625
• 分子式: C22H27ClN2O4S
• 平均质量: 450.97878
• 单一同位素质量: 450.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCCc3ccccc3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCCc1ccccc1
• InChI: InChI=1S/C22H27ClN2O4S/c1-30(27,28)25-14-11-19(12-15-25)29-21-10-9-18(16-20(21)23)22(26)24-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,16,19H,5,8,11-15H2,1H3,(H,24,26)
• InChIKey: XIGBUQSNCYFFBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.691514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7003777
• LogD (pH = 7.4): 2.700378
• Log P: 2.700378
• 摩尔折射率: 118.593 cm^3
• 极化性: 46.505535 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: 3.42
• LOG S: -6.66
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7