1-{2-methyl-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-2-yl}piperidine

• ChemBase编号: 829156
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1(nc(n[nH]1)C)C1N(CC(N2CCCCC2)(C)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C16H29N5/c1-13-17-15(19-18-13)14-8-7-9-20(14)12-16(2,3)21-10-5-4-6-11-21/h14H,4-12H2,1-3H3,(H,17,18,19)
• InChIKey: SQUHOTTZFXOQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]propan-2-yl}piperidine
• IUPAC传统名: 1-{2-methyl-1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-2-yl}piperidine
• 别名: 1-{1,1-dimethyl-2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.183914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3985695
• LogD (pH = 7.4): -0.07610572
• Log P: 0.6886202
• 摩尔折射率: 87.918 cm^3
• 极化性: 33.550602 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -1.96
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4