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

• ChemBase编号: 525368
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(cn(nc1)C)CN(C(=O)C1CCN(Cc2occc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)Cc1ccco1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H28N4O3/c1-21-13-16(12-20-21)14-23(9-11-25-2)19(24)17-5-7-22(8-6-17)15-18-4-3-10-26-18/h3-4,10,12-13,17H,5-9,11,14-15H2,1-2H3
• InChIKey: MHBYTNNTFDYZJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.875503
• LogD (pH = 7.4): -0.101647936
• Log P: 0.79376704
• 摩尔折射率: 111.5486 cm^3
• 极化性: 38.324066 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.23
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8