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

• ChemBase编号: 532640
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(N(CCn1nccc1)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)Cc1ccco1)CCn1cccn1
• InChI: InChI=1S/C17H24N4O2/c1-19(11-12-21-8-3-7-18-21)17(22)15-5-9-20(10-6-15)14-16-4-2-13-23-16/h2-4,7-8,13,15H,5-6,9-12,14H2,1H3
• InChIKey: AMXZHBWKICYHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[2-(pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[2-(1H-pyrazol-1-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): -1.751332
• LogD (pH = 7.4): 0.022574471
• Log P: 0.9179903
• 摩尔折射率: 99.9815 cm^3
• 极化性: 34.021282 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: 0.91
• LOG S: -2.28
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6