1-(4-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol

• ChemBase编号: 355277
• 分子式: C31H37N3O2
• 平均质量: 483.64438
• 单一同位素质量: 483.28857744
• SMILES: N1(C(=O)c2ccc(N3CCC(NCC(c4ccccc4)c4ccccc4)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H37N3O2/c35-29-12-7-19-34(23-29)31(36)26-13-15-28(16-14-26)33-20-17-27(18-21-33)32-22-30(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-11,13-16,27,29-30,32,35H,7,12,17-23H2
• InChIKey: PJDAFWGZTYMPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• IUPAC传统名: 1-(4-{4-[(2,2-diphenylethyl)amino]piperidin-1-yl}benzoyl)piperidin-3-ol
• 别名: 1-(4-{4-[(2,2-diphenylethyl)amino]-1-piperidinyl}benzoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.86689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0812801
• LogD (pH = 7.4): 1.6091418
• Log P: 4.310414
• 摩尔折射率: 146.9525 cm^3
• 极化性: 56.2221 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.1
• LOG S: -6.59
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7