2-methyl-4-(4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 369229
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1(ncc(c1)C)CC1CCN(C(=O)c2ccc(cc2)CCC(O)(C)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-17-14-23-25(15-17)16-19-9-12-24(13-10-19)21(26)20-6-4-18(5-7-20)8-11-22(2,3)27/h4-7,14-15,19,27H,8-13,16H2,1-3H3
• InChIKey: NQIGOZBVZCQVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.145911
• LogD (pH = 7.4): 3.146033
• Log P: 3.1460347
• 摩尔折射率: 120.4423 cm^3
• 极化性: 41.314377 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6