N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase编号: 472244
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1(nccc1)c1cc(N2CCC(CC2)N(CCCc2n(ccn2)C)C)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)n1cccn1)CCCc1nccn1C
• InChI: InChI=1S/C22H30N6/c1-25(13-4-8-22-23-12-17-26(22)2)19-9-15-27(16-10-19)20-6-3-7-21(18-20)28-14-5-11-24-28/h3,5-7,11-12,14,17-19H,4,8-10,13,15-16H2,1-2H3
• InChIKey: GGINQQSFMSPYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-1-[3-(pyrazol-1-yl)phenyl]piperidin-4-amine
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1-[3-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7501931
• LogD (pH = 7.4): -0.13423894
• Log P: 2.622434
• 摩尔折射率: 115.5449 cm^3
• 极化性: 44.02701 Å^3
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.16
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 7