1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 314258
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(C1CN(C2CCN(Cc3oc(cc3)CC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H35N3O2/c1-2-20-7-8-21(27-20)17-23-14-9-19(10-15-23)25-13-5-6-18(16-25)22(26)24-11-3-4-12-24/h7-8,18-19H,2-6,9-17H2,1H3
• InChIKey: MPICIHTVMZKRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(5-ethyl-2-furyl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6691546
• LogD (pH = 7.4): -0.65083843
• Log P: 1.9990041
• 摩尔折射率: 109.5009 cm^3
• 极化性: 42.33581 Å^3
• 极化表面积: 39.93 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: 0
• Log P: 2.99
• LOG S: -4.48
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5