1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-phenylpiperazine

• ChemBase编号: 442098
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CC(NCC2)c2ccccc2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-2-20-18(15-24-11-6-7-12-24)14-21(27-20)22(26)25-13-10-23-19(16-25)17-8-4-3-5-9-17/h3-5,8-9,14,19,23H,2,6-7,10-13,15-16H2,1H3
• InChIKey: KUIGRERQRJAAEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-phenylpiperazine
• IUPAC传统名: 1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3-phenylpiperazine
• 别名: 1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.637607
• LogD (pH = 7.4): 1.6252173
• Log P: 2.6490746
• 摩尔折射率: 108.1163 cm^3
• 极化性: 41.395493 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.94
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5