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

• ChemBase编号: 568644
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-21-11-15(10-20-21)12-23(17-6-7-17)19(24)16-4-2-8-22(13-16)14-18-5-3-9-25-18/h3,5,9-11,16-17H,2,4,6-8,12-14H2,1H3
• InChIKey: OHOUDSJGWQTGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(furan-2-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(furan-2-ylmethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1-(2-furylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3943745
• LogD (pH = 7.4): 0.36066604
• Log P: 1.4622146
• 摩尔折射率: 107.5623 cm^3
• 极化性: 36.891632 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: 1.6
• LOG S: -3.06
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6