{3-[(3-chlorophenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 542458
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1([nH]nc(c1)C)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN3O/c1-14-8-17(21-20-14)11-22-7-3-6-18(12-22,13-23)10-15-4-2-5-16(19)9-15/h2,4-5,8-9,23H,3,6-7,10-13H2,1H3,(H,20,21)
• InChIKey: KJENACGLGLJLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.47762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43266246
• LogD (pH = 7.4): 2.175777
• Log P: 2.765184
• 摩尔折射率: 95.0443 cm^3
• 极化性: 36.422386 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.29
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5