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

• ChemBase编号: 525462
• 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)Cc2ccc(cc2)OC)CC1)CC1CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c1-26-19-6-4-16(5-7-19)14-20(25)23-11-8-18(9-12-23)21-22-10-13-24(21)15-17-2-3-17/h4-7,10,13,17-18H,2-3,8-9,11-12,14-15H2,1H3
• InChIKey: ZXMCMMPXYPPPSN-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-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-methoxyphenyl)ethanone
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(4-methoxyphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6919304
• LogD (pH = 7.4): 2.3417652
• Log P: 2.3722825
• 摩尔折射率: 101.4748 cm^3
• 极化性: 39.176945 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: 2.4
• LOG S: -3.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6