N-butyl-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 631643
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)NCCCC)CC1
• Canonical SMILES: CCCCNC(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C17H29N5O/c1-2-3-10-18-17(23)21-11-8-15(9-12-21)22-13-16(19-20-22)14-6-4-5-7-14/h13-15H,2-12H2,1H3,(H,18,23)
• InChIKey: XZTFTEDKNLRLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-butyl-4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-butyl-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2882597
• LogD (pH = 7.4): 2.2882638
• Log P: 2.2882638
• 摩尔折射率: 101.6804 cm^3
• 极化性: 34.7015 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: 2.11
• LOG S: -3.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5