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

• ChemBase编号: 614064
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1nc(cn1CC1CCN(C(=O)NC2CCCCCC2)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C19H33N5O/c1-2-7-18-15-24(22-21-18)14-16-10-12-23(13-11-16)19(25)20-17-8-5-3-4-6-9-17/h15-17H,2-14H2,1H3,(H,20,25)
• InChIKey: XTASYITYVMPLGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1449702
• LogD (pH = 7.4): 3.1449757
• Log P: 3.1449757
• 摩尔折射率: 110.8667 cm^3
• 极化性: 38.300438 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5