1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2,3-dimethylphenoxy)ethan-1-one

• ChemBase编号: 717634
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)COc2c(c(ccc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)COc1cccc(c1C)C
• InChI: InChI=1S/C22H29N3O2/c1-16-5-3-7-20(17(16)2)27-15-21(26)24-11-4-6-19(14-24)22-23-10-12-25(22)13-18-8-9-18/h3,5,7,10,12,18-19H,4,6,8-9,11,13-15H2,1-2H3
• InChIKey: FRCGLYSPSKXNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2,3-dimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(2,3-dimethylphenoxy)ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2,3-dimethylphenoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.579649
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7286286
• LogD (pH = 7.4): 3.3664842
• Log P: 3.3952677
• 摩尔折射率: 106.1802 cm^3
• 极化性: 40.868225 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: 3.08
• LOG S: -4.51
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6