1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-phenoxypropan-1-one

• ChemBase编号: 328687
• 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)CCOc2ccccc2)CC1)CC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-20(10-15-26-19-4-2-1-3-5-19)23-12-8-18(9-13-23)21-22-11-14-24(21)16-17-6-7-17/h1-5,11,14,17-18H,6-10,12-13,15-16H2
• InChIKey: SSVLXNHAXBRGMU-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}-3-phenoxypropan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-phenoxypropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7691783
• LogD (pH = 7.4): 2.4190128
• Log P: 2.4495304
• 摩尔折射率: 100.9512 cm^3
• 极化性: 39.180767 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7