[(3S,5R)-1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol

• ChemBase编号: 666312
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1(ncc(c1)CN1C[C@H](C[C@@H](C1)CO)CN(C)C)c1cc(Cl)ccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-22(2)9-15-6-16(14-25)11-23(10-15)12-17-8-21-24(13-17)19-5-3-4-18(20)7-19/h3-5,7-8,13,15-16,25H,6,9-12,14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: GWDWGZROFVJEJS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-5-[(dimethylamino)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7574286
• LogD (pH = 7.4): -0.5103448
• Log P: 2.1033204
• 摩尔折射率: 104.239 cm^3
• 极化性: 40.62555 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.38
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6