{1-[4-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 669089
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: n1(ncc(c1)CCNC1CCN(c2ccc(C(=O)N3CC(CO)CCC3)cc2)CC1)c1ccccc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C29H37N5O2/c35-22-24-5-4-16-33(20-24)29(36)25-8-10-27(11-9-25)32-17-13-26(14-18-32)30-15-12-23-19-31-34(21-23)28-6-2-1-3-7-28/h1-3,6-11,19,21,24,26,30,35H,4-5,12-18,20,22H2
• InChIKey: HUORXBWCEZXSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(4-{[2-(1-phenylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: {1-[4-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.4306135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27467188
• LogD (pH = 7.4): 0.46431142
• Log P: 2.9422102
• 摩尔折射率: 145.6876 cm^3
• 极化性: 55.528683 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -6.58
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 8