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

• ChemBase编号: 569199
• 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(c2ccccc2)OC)CC1)CC1CC1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1nccn1CC1CC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-26-19(17-5-3-2-4-6-17)21(25)23-12-9-18(10-13-23)20-22-11-14-24(20)15-16-7-8-16/h2-6,11,14,16,18-19H,7-10,12-13,15H2,1H3
• InChIKey: SOCHJNPXVYGRQB-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-methoxy-2-phenylethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-methoxy-2-phenylethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[methoxy(phenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7775698
• LogD (pH = 7.4): 2.4274044
• Log P: 2.457922
• 摩尔折射率: 101.101 cm^3
• 极化性: 39.189533 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: 2.79
• LOG S: -4.16
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6