1-cyclopentyl-N-methyl-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 450269
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(CC(C(=O)N(Cc2n(cnn2)CCC)C)CCC1=O)C1CCCC1
• Canonical SMILES: CCCn1cnnc1CN(C(=O)C1CCC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-3-10-22-13-19-20-16(22)12-21(2)18(25)14-8-9-17(24)23(11-14)15-6-4-5-7-15/h13-15H,3-12H2,1-2H3
• InChIKey: LGYPXZIJUAHWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28400475
• LogD (pH = 7.4): 0.2841216
• Log P: 0.2841231
• 摩尔折射率: 97.1502 cm^3
• 极化性: 36.636475 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6