{3-[(3-chlorophenyl)methyl]-1-(1-propylpiperidin-4-yl)piperidin-3-yl}methanol

• ChemBase编号: 698890
• 分子式: C21H33ClN2O
• 平均质量: 364.95252
• 单一同位素质量: 364.22814137
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)(CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H33ClN2O/c1-2-10-23-12-7-20(8-13-23)24-11-4-9-21(16-24,17-25)15-18-5-3-6-19(22)14-18/h3,5-6,14,20,25H,2,4,7-13,15-17H2,1H3
• InChIKey: QIYLQDKJKDVJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-(1-propylpiperidin-4-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-(1-propylpiperidin-4-yl)piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1'-propyl-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.060441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9037522
• LogD (pH = 7.4): 0.6421673
• Log P: 3.591292
• 摩尔折射率: 106.999 cm^3
• 极化性: 41.95605 Å^3
• 极化表面积: 26.71 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: 3.59
• LOG S: -2.96
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4