4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine

• ChemBase编号: 768083
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(c3oc(cc3)C)ccc2)CC1)CC1CC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C24H27N3O2/c1-17-5-8-22(29-17)20-3-2-4-21(15-20)24(28)26-12-9-19(10-13-26)23-25-11-14-27(23)16-18-6-7-18/h2-5,8,11,14-15,18-19H,6-7,9-10,12-13,16H2,1H3
• InChIKey: OXSVDMDCRSAMNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[3-(5-methyl-2-furyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7764697
• LogD (pH = 7.4): 3.4263043
• Log P: 3.4568217
• 摩尔折射率: 113.637 cm^3
• 极化性: 44.188404 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.61
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5