1-(furan-2-ylmethyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 669620
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1n(cc(c1)CCCN(C(=O)C1CCN(Cc2occc2)CC1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H28N4O2/c1-21(9-3-5-16-13-20-22(2)14-16)19(24)17-7-10-23(11-8-17)15-18-6-4-12-25-18/h4,6,12-14,17H,3,5,7-11,15H2,1-2H3
• InChIKey: RVAINRGMPRYCLY-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-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0953214
• LogD (pH = 7.4): 0.6785569
• Log P: 1.5739725
• 摩尔折射率: 109.8611 cm^3
• 极化性: 37.618065 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: 1.01
• LOG S: -2.57
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7