4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine

• ChemBase编号: 735827
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N3O3/c25-21(17-3-4-18-19(13-17)27-12-11-26-18)23-8-5-16(6-9-23)20-22-7-10-24(20)14-15-1-2-15/h3-4,7,10,13,15-16H,1-2,5-6,8-9,11-12,14H2
• InChIKey: MOZHRBUIQLMTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3825688
• LogD (pH = 7.4): 2.0324035
• Log P: 2.062921
• 摩尔折射率: 101.9176 cm^3
• 极化性: 38.92442 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.93
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4