1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 353605
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c([nH]cc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-15-17(6-9-21-15)20(27)26-12-7-16(8-13-26)19-23-22-18(24(19)2)14-25-10-4-3-5-11-25/h6,9,16,21H,3-5,7-8,10-14H2,1-2H3
• InChIKey: MDBCXYGGLWTFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.022327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45851582
• LogD (pH = 7.4): 0.8343209
• Log P: 0.9531343
• 摩尔折射率: 109.1546 cm^3
• 极化性: 40.256626 Å^3
• 极化表面积: 70.05 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: 0.59
• LOG S: -2.4
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4