1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(4-chloro-2-methylbenzoyl)piperidine

• ChemBase编号: 320803
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2c3OCOc3ccc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C21H22ClNO3/c1-14-10-17(22)7-8-18(14)20(24)15-5-3-9-23(11-15)12-16-4-2-6-19-21(16)26-13-25-19/h2,4,6-8,10,15H,3,5,9,11-13H2,1H3
• InChIKey: CLKAJJGHIHVTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(4-chloro-2-methylbenzoyl)piperidine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(4-chloro-2-methylbenzoyl)piperidine
• 别名: [1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl](4-chloro-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.55688
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6578414
• LogD (pH = 7.4): 4.2906904
• Log P: 4.6385994
• 摩尔折射率: 102.2586 cm^3
• 极化性: 39.75634 Å^3
• 极化表面积: 38.77 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: 4.99
• LOG S: -3.69
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4