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

• ChemBase编号: 583341
• 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)C2Oc3c(OC2)cccc3)CC1)CC1CC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N3O3/c25-21(19-14-26-17-3-1-2-4-18(17)27-19)23-10-7-16(8-11-23)20-22-9-12-24(20)13-15-5-6-15/h1-4,9,12,15-16,19H,5-8,10-11,13-14H2
• InChIKey: JFWKTDJEHOIPKT-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-2-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.64

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.689421
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4149256
• LogD (pH = 7.4): 2.064758
• Log P: 2.0952778
• 摩尔折射率: 100.4913 cm^3
• 极化性: 39.14013 Å^3
• 极化表面积: 56.59 Å^2