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

• ChemBase编号: 461371
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1n(cc(c1)CCN(C(=O)C1CCN(Cc2occc2)CC1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O2/c1-20(8-5-15-12-19-21(2)13-15)18(23)16-6-9-22(10-7-16)14-17-4-3-11-24-17/h3-4,11-13,16H,5-10,14H2,1-2H3
• InChIKey: BITQRSYOEBGIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5398879
• LogD (pH = 7.4): 0.2339883
• Log P: 1.1294037
• 摩尔折射率: 105.2601 cm^3
• 极化性: 35.778793 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.1
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6