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

• ChemBase编号: 447256
• 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)C2Oc3c(CC2)cccc3)CC1)CC1CC1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H27N3O2/c26-22(20-8-7-17-3-1-2-4-19(17)27-20)24-12-9-18(10-13-24)21-23-11-14-25(21)15-16-5-6-16/h1-4,11,14,16,18,20H,5-10,12-13,15H2
• InChIKey: IVSIPEBUEGSRIY-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-2-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,4-dihydro-2H-chromen-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.62056
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.228579
• LogD (pH = 7.4): 2.8784134
• Log P: 2.908931
• 摩尔折射率: 103.9077 cm^3
• 极化性: 40.29082 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: 2.82
• LOG S: -4.27
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4