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

• ChemBase编号: 729622
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(n(cnn1)C)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1nncn1C
• InChI: InChI=1S/C22H32N6O/c1-25-18-23-24-21(25)17-26-11-9-19(10-12-26)7-8-22(29)28-15-13-27(14-16-28)20-5-3-2-4-6-20/h2-6,18-19H,7-17H2,1H3
• InChIKey: NNFLBPJQDRPRKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5009095
• LogD (pH = 7.4): 0.99984807
• Log P: 1.2174935
• 摩尔折射率: 117.7176 cm^3
• 极化性: 43.975384 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 1.3
• LOG S: -3.2
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6