4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[1-(propan-2-yl)piperidine-3-carbonyl]piperidine

• ChemBase编号: 602500
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C2CN(C(C)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H29N5O/c1-13(2)22-8-4-5-15(11-22)17(23)21-9-6-14(7-10-21)16-19-18-12-20(16)3/h12-15H,4-11H2,1-3H3
• InChIKey: TYKFQUYCGGSGRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[1-(propan-2-yl)piperidine-3-carbonyl]piperidine
• IUPAC传统名: 1-(1-isopropylpiperidine-3-carbonyl)-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1-isopropyl-3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0310209
• LogD (pH = 7.4): -1.7995881
• Log P: 0.37050137
• 摩尔折射率: 93.3036 cm^3
• 极化性: 35.0867 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3