(1R,3S)-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopentan-1-amine

• ChemBase编号: 771791
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)[C@@H]2C[C@H](N)CC2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C14H23N5O/c1-18-9-16-17-13(18)10-4-6-19(7-5-10)14(20)11-2-3-12(15)8-11/h9-12H,2-8,15H2,1H3/t11-,12+/m0/s1
• InChIKey: RSNCGHVHRMVFFR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopentan-1-amine
• 别名: ((1R*,3S*)-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}cyclopentyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8947551
• LogD (pH = 7.4): -3.4903173
• Log P: -0.87008166
• 摩尔折射率: 78.4921 cm^3
• 极化性: 29.573107 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -1.84
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 2