4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 346097
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H32N4O2/c1-14-8-15(2)22(19-14)7-5-6-18(24)21-11-16(10-20(3)4)9-17(12-21)13-23/h8,16-17,23H,5-7,9-13H2,1-4H3/t16-,17-/m1/s1
• InChIKey: OANYZXGBOFVMAH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.512256
• LogD (pH = 7.4): -2.2210119
• Log P: -0.12508133
• 摩尔折射率: 108.329 cm^3
• 极化性: 37.229095 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.77
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7