1-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 440598
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)CCn2cccc2)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)CCn1cccc1
• InChI: InChI=1S/C16H24N6O/c1-17-12-14-13-22(19-18-14)15-4-10-21(11-5-15)16(23)6-9-20-7-2-3-8-20/h2-3,7-8,13,15,17H,4-6,9-12H2,1H3
• InChIKey: SHSMQUFMVZKSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{4-[(methylamino)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)-3-(pyrrol-1-yl)propan-1-one
• 别名: N-methyl-1-(1-{1-[3-(1H-pyrrol-1-yl)propanoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3396192
• LogD (pH = 7.4): -0.6054119
• Log P: 0.12889896
• 摩尔折射率: 99.6203 cm^3
• 极化性: 33.987793 Å^3
• 极化表面积: 67.98 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: -0.91
• LOG S: -2.04
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6