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

• ChemBase编号: 338448
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(Oc2ccccc2)C)CC1)CC1CC1
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c1-16(26-19-5-3-2-4-6-19)21(25)23-12-9-18(10-13-23)20-22-11-14-24(20)15-17-7-8-17/h2-6,11,14,16-18H,7-10,12-13,15H2,1H3
• InChIKey: CECNHXURIKEEQE-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}-2-phenoxypropan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-phenoxypropan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-phenoxypropanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 17.292345
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1009297
• LogD (pH = 7.4): 2.7507644
• Log P: 2.781282
• 摩尔折射率: 100.7457 cm^3
• 极化性: 39.18018 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6