1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 707954
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)C2CN(Cc3cc4c(OCCO4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23N3O3/c1-21-8-6-20-19(21)18(23)15-3-2-7-22(13-15)12-14-4-5-16-17(11-14)25-10-9-24-16/h4-6,8,11,15H,2-3,7,9-10,12-13H2,1H3
• InChIKey: RSELAHQGQRQFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794359
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12318587
• LogD (pH = 7.4): 1.528062
• Log P: 1.8937832
• 摩尔折射率: 94.9318 cm^3
• 极化性: 36.559933 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.92
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4