3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(7-methyl-1-benzofuran-2-carbonyl)piperidine

• ChemBase编号: 658635
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1cc2c(o1)c(C)ccc2)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H25N3O2/c1-15-4-2-5-17-12-19(27-20(15)17)22(26)25-10-3-6-18(14-25)21-23-9-11-24(21)13-16-7-8-16/h2,4-5,9,11-12,16,18H,3,6-8,10,13-14H2,1H3
• InChIKey: KLRKAODYXSUCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(7-methyl-1-benzofuran-2-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(7-methyl-1-benzofuran-2-carbonyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(7-methyl-1-benzofuran-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.631605
• LogD (pH = 7.4): 3.2694585
• Log P: 3.2982419
• 摩尔折射率: 104.566 cm^3
• 极化性: 40.755173 Å^3
• 极化表面积: 51.27 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: 2.07
• LOG S: -3.62
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4