({1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)propylamine

• ChemBase编号: 427865
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CN(CCC)C)CC2)c(cc([nH]1)C)C
• Canonical SMILES: CCCN(Cc1nnn(c1)C1CCN(CC1)C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C19H30N6O/c1-5-8-23(4)12-16-13-25(22-21-16)17-6-9-24(10-7-17)19(26)18-14(2)11-15(3)20-18/h11,13,17,20H,5-10,12H2,1-4H3
• InChIKey: GSWBOTTWPOJYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)propylamine
• IUPAC传统名: ({1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)(methyl)propylamine
• 别名: N-[(1-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]-N-methylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 15.077942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1867287
• LogD (pH = 7.4): 1.4236186
• Log P: 1.7431719
• 摩尔折射率: 115.8315 cm^3
• 极化性: 39.1404 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.85
• LOG S: -2.54
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6