N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 508927
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H34N4O2/c1-16-12-17(2)25(23-16)15-21(7-8-21)14-22-20(26)18-4-3-9-24(13-18)19-5-10-27-11-6-19/h12,18-19H,3-11,13-15H2,1-2H3,(H,22,26)
• InChIKey: JTMDQORXECGCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.763878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5357115
• LogD (pH = 7.4): -1.6082819
• Log P: 0.9255285
• 摩尔折射率: 117.9665 cm^3
• 极化性: 41.369083 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6