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

• ChemBase编号: 766092
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1(nc(cc1C)C)CCNC1CCN(c2ccc(C(=O)N3CC(O)CCC3)cc2)CC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C24H35N5O2/c1-18-16-19(2)29(26-18)15-11-25-21-9-13-27(14-10-21)22-7-5-20(6-8-22)24(31)28-12-3-4-23(30)17-28/h5-8,16,21,23,25,30H,3-4,9-15,17H2,1-2H3
• InChIKey: RGZILSXFHQNPGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8512354
• LogD (pH = 7.4): -1.0107714
• Log P: 1.3590152
• 摩尔折射率: 135.7519 cm^3
• 极化性: 46.933014 Å^3
• 极化表面积: 73.63 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -5.38
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6