N-cycloheptyl-4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 760516
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1nc(cn1CC1CCN(C(=O)NC2CCCCCC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C1CC1)NC1CCCCCC1
• InChI: InChI=1S/C19H31N5O/c25-19(20-17-5-3-1-2-4-6-17)23-11-9-15(10-12-23)13-24-14-18(21-22-24)16-7-8-16/h14-17H,1-13H2,(H,20,25)
• InChIKey: JYCXGTHSYYUEJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-cycloheptyl-4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide
• 别名: N-cycloheptyl-4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.073266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7796626
• LogD (pH = 7.4): 2.7796674
• Log P: 2.7796674
• 摩尔折射率: 109.038 cm^3
• 极化性: 37.57582 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4