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

• ChemBase编号: 556889
• 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(c(c3)C)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H35N3O2/c1-17-14-21(27-18(17)2)16-23-12-7-20(8-13-23)25-11-5-6-19(15-25)22(26)24-9-3-4-10-24/h14,19-20H,3-13,15-16H2,1-2H3
• InChIKey: PVNYXRVIZVGKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(4,5-dimethyl-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): -2.8055477
• LogD (pH = 7.4): -0.69168514
• Log P: 1.9899032
• 摩尔折射率: 110.0181 cm^3
• 极化性: 42.25775 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.41
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4