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

• ChemBase编号: 395451
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc3c(OCCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H27N3O2/c26-22(18-7-8-20-17(13-18)4-2-12-27-20)25-10-1-3-19(15-25)21-23-9-11-24(21)14-16-5-6-16/h7-9,11,13,16,19H,1-6,10,12,14-15H2
• InChIKey: QZVXINIGASZCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)piperidine
• 别名: 3-[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): 2.3658445
• LogD (pH = 7.4): 3.0036983
• Log P: 3.032482
• 摩尔折射率: 105.18 cm^3
• 极化性: 39.99713 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: 2.77
• LOG S: -4.23
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4