1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 467179
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C21H29N3O3/c1-17-22-10-13-23(17)11-5-9-21(25)24-12-4-6-18(15-24)16-27-20-8-3-7-19(14-20)26-2/h3,7-8,10,13-14,18H,4-6,9,11-12,15-16H2,1-2H3
• InChIKey: UMCIXMQNSYQJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 3-[(3-methoxyphenoxy)methyl]-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8293709
• LogD (pH = 7.4): 1.5972139
• Log P: 1.8422807
• 摩尔折射率: 104.6714 cm^3
• 极化性: 40.592648 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.81
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8