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

• ChemBase编号: 414896
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3c(OCCC3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H27N3O2/c26-22(19-5-6-20-18(14-19)2-1-13-27-20)24-10-7-17(8-11-24)21-23-9-12-25(21)15-16-3-4-16/h5-6,9,12,14,16-17H,1-4,7-8,10-11,13,15H2
• InChIKey: MHIWONQNPCQPLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.196222
• LogD (pH = 7.4): 2.846057
• Log P: 2.8765743
• 摩尔折射率: 105.334 cm^3
• 极化性: 39.997227 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4