{3-[(3-chlorophenyl)methyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl}methanol

• ChemBase编号: 482499
• 分子式: C22H26ClNO
• 平均质量: 355.90094
• 单一同位素质量: 355.17029214
• SMILES: N1(C2Cc3c(C2)cccc3)CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C1Cc2c(C1)cccc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClNO/c23-20-8-3-5-17(11-20)14-22(16-25)9-4-10-24(15-22)21-12-18-6-1-2-7-19(18)13-21/h1-3,5-8,11,21,25H,4,9-10,12-16H2
• InChIKey: FGPPWGUGEOUASW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060438
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3864642
• LogD (pH = 7.4): 2.5791245
• Log P: 4.7979455
• 摩尔折射率: 104.6227 cm^3
• 极化性: 40.66493 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.61
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 4