1-(4-{4-[(3,3-diphenylpropyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol

• ChemBase编号: 697622
• 分子式: C32H39N3O2
• 平均质量: 497.67096
• 单一同位素质量: 497.3042275
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCC(c3ccccc3)c3ccccc3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H39N3O2/c36-30-12-7-21-35(24-30)32(37)27-13-15-29(16-14-27)34-22-18-28(19-23-34)33-20-17-31(25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-6,8-11,13-16,28,30-31,33,36H,7,12,17-24H2
• InChIKey: BEDUTCGSOGOKGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(3,3-diphenylpropyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• IUPAC传统名: 1-(4-{4-[(3,3-diphenylpropyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• 别名: 1-(4-{4-[(3,3-diphenylpropyl)amino]-1-piperidinyl}benzoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4459769
• LogD (pH = 7.4): 1.9277945
• Log P: 4.6770287
• 摩尔折射率: 151.6305 cm^3
• 极化性: 58.068653 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.48
• LOG S: -6.96
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8