N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide

• ChemBase编号: 621183
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: n1(nc(cc1C)C)CCNC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCn1nc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C27H35N5O/c1-21-20-22(2)32(30-21)19-16-28-24-14-17-31(18-15-24)26-11-9-25(10-12-26)29-27(33)13-8-23-6-4-3-5-7-23/h3-7,9-12,20,24,28H,8,13-19H2,1-2H3,(H,29,33)
• InChIKey: RVTYTHATPNTGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• IUPAC传统名: N-[4-(4-{[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-phenylpropanamide
• 别名: N-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.778092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5864328
• LogD (pH = 7.4): 1.4323218
• Log P: 3.802179
• 摩尔折射率: 147.5625 cm^3
• 极化性: 51.331367 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -7.15
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 9