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

• ChemBase编号: 383136
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)NCCc3ccc(cc3)C)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1ccc(cc1)C
• InChI: InChI=1S/C26H35N3O2/c1-20-4-6-21(7-5-20)12-15-27-23-13-17-28(18-14-23)24-10-8-22(9-11-24)26(31)29-16-2-3-25(30)19-29/h4-11,23,25,27,30H,2-3,12-19H2,1H3
• InChIKey: IAOGWPMPQPCBKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09808149
• LogD (pH = 7.4): 0.67140996
• Log P: 3.3250585
• 摩尔折射率: 127.4271 cm^3
• 极化性: 48.374386 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 3.16
• LOG S: -5.69
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6