1-(furan-2-ylmethyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 622056
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N(CCCc1nccn1C)C
• InChI: InChI=1S/C19H28N4O2/c1-21-12-9-20-18(21)8-4-10-22(2)19(24)16-6-3-11-23(14-16)15-17-7-5-13-25-17/h5,7,9,12-13,16H,3-4,6,8,10-11,14-15H2,1-2H3
• InChIKey: BKMJJASRMNKJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4310074
• LogD (pH = 7.4): -0.010020382
• Log P: 1.2728364
• 摩尔折射率: 98.0806 cm^3
• 极化性: 37.624844 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.33
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7