1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 353114
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C25H35N5O/c31-25(13-12-24-22-10-4-5-11-23(22)26-27-24)30-14-6-9-21(19-30)29-17-15-28(16-18-29)20-7-2-1-3-8-20/h1-3,7-8,21H,4-6,9-19H2,(H,26,27)
• InChIKey: FVYCHQLBJLWUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: 3-{3-oxo-3-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]propyl}-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0728192
• LogD (pH = 7.4): 2.7951148
• Log P: 3.312869
• 摩尔折射率: 126.1384 cm^3
• 极化性: 47.72718 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.92
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5