2-methyl-4-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine

• ChemBase编号: 630714
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(o1)CN1CCCC1)c1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-7-3-4-8-20(17)24-13-14-25(18(2)15-24)22(26)21-10-9-19(27-21)16-23-11-5-6-12-23/h3-4,7-10,18H,5-6,11-16H2,1-2H3
• InChIKey: JCGDORDRUFJGHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[5-(1-pyrrolidinylmethyl)-2-furoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8894824
• LogD (pH = 7.4): 2.6476047
• Log P: 3.2669165
• 摩尔折射率: 109.2905 cm^3
• 极化性: 41.011303 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.04
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4