1-(1-methylpiperidin-4-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 454167
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c(n[nH]c1)CNC(=O)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1n[nH]cn1
• InChI: InChI=1S/C15H26N6O/c1-20-7-4-13(5-8-20)21-6-2-3-12(10-21)15(22)16-9-14-17-11-18-19-14/h11-13H,2-10H2,1H3,(H,16,22)(H,17,18,19)
• InChIKey: JZZYPUKMDHUTRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-(1H-1,2,4-triazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-methyl-N-(1H-1,2,4-triazol-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.37

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.735151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5486712
• LogD (pH = 7.4): -3.1594822
• Log P: -1.8665264
• 摩尔折射率: 87.3708 cm^3
• 极化性: 33.00861 Å^3
• 极化表面积: 77.15 Å^2