1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-phenoxybutan-1-one

• ChemBase编号: 688095
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCOc2ccccc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCCOc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c26-21(7-4-16-27-20-5-2-1-3-6-20)24-13-10-19(11-14-24)22-23-12-15-25(22)17-18-8-9-18/h1-3,5-6,12,15,18-19H,4,7-11,13-14,16-17H2
• InChIKey: XSVGZMDMHNJGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-phenoxybutan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-phenoxybutan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(4-phenoxybutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0578394
• LogD (pH = 7.4): 2.707674
• Log P: 2.7381916
• 摩尔折射率: 105.7062 cm^3
• 极化性: 41.022484 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.46
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8