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

• ChemBase编号: 526257
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CC1)NC1CCCCCC1
• InChI: InChI=1S/C18H29N5O/c24-18(19-15-5-3-1-2-4-6-15)22-11-9-16(10-12-22)23-13-17(20-21-23)14-7-8-14/h13-16H,1-12H2,(H,19,24)
• InChIKey: ALOGFIMDHHRGOE-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)piperidine-1-carboxamide
• IUPAC传统名: N-cycloheptyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-cycloheptyl-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.977028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.319062
• LogD (pH = 7.4): 2.3190665
• Log P: 2.3190665
• 摩尔折射率: 104.22 cm^3
• 极化性: 35.81644 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3