3-(3-chlorobenzoyl)-1-phenylmethanesulfonylpiperidine

• ChemBase编号: 504842
• 分子式: C19H20ClNO3S
• 平均质量: 377.885
• 单一同位素质量: 377.08524219
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H20ClNO3S/c20-18-10-4-8-16(12-18)19(22)17-9-5-11-21(13-17)25(23,24)14-15-6-2-1-3-7-15/h1-4,6-8,10,12,17H,5,9,11,13-14H2
• InChIKey: WFQWTEMQPYUTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorobenzoyl)-1-phenylmethanesulfonylpiperidine
• IUPAC传统名: 3-(3-chlorobenzoyl)-1-phenylmethanesulfonylpiperidine
• 别名: [1-(benzylsulfonyl)-3-piperidinyl](3-chlorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.09433
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3760667
• LogD (pH = 7.4): 3.3760667
• Log P: 3.3760667
• 摩尔折射率: 99.4465 cm^3
• 极化性: 39.32005 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.49
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4