3-(4-chlorobenzoyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

• ChemBase编号: 385988
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22ClNO3/c22-18-6-4-16(5-7-18)21(24)17-2-1-9-23(14-17)13-15-3-8-19-20(12-15)26-11-10-25-19/h3-8,12,17H,1-2,9-11,13-14H2
• InChIKey: QFPSJFLUYNQULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• 别名: (4-chlorophenyl)[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.451553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8694104
• LogD (pH = 7.4): 3.5637484
• Log P: 4.015077
• 摩尔折射率: 102.4079 cm^3
• 极化性: 39.83437 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: 4.85
• LOG S: -3.64
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4