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

• ChemBase编号: 580450
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C25H37N5O/c1-21(2)30-20-23(18-26-30)19-27-12-10-22(11-13-27)8-9-25(31)29-16-14-28(15-17-29)24-6-4-3-5-7-24/h3-7,18,20-22H,8-17,19H2,1-2H3
• InChIKey: CYRYFMITIZUDSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3804662
• LogD (pH = 7.4): 2.1456985
• Log P: 3.2008157
• 摩尔折射率: 138.3937 cm^3
• 极化性: 48.534634 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.49
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6