N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 624165
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(c[nH]c1)CN1CC(CCNC(=O)c2[nH]ccc2)CCC1
• Canonical SMILES: O=C(c1ccc[nH]1)NCCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H23N5O/c22-16(15-4-1-6-18-15)19-7-5-13-3-2-8-21(10-13)11-14-9-17-12-20-14/h1,4,6,9,12-13,18H,2-3,5,7-8,10-11H2,(H,17,20)(H,19,22)
• InChIKey: OBTTZHHIXZANQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-1H-pyrrole-2-carboxamide
• 别名: N-{2-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]ethyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.855994
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6095002
• LogD (pH = 7.4): 0.0011083666
• Log P: 0.66689795
• 摩尔折射率: 86.5847 cm^3
• 极化性: 32.811928 Å^3
• 极化表面积: 76.81 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: 3
• 质子供体: 3
• Log P: 0.58
• LOG S: -1.89
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 6