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

• ChemBase编号: 701614
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)c2ccc(N3CCC(CC3)N(CCOc3ccc(cc3)C)C)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C27H37N3O3/c1-21-5-11-26(12-6-21)33-19-18-28(2)23-13-16-29(17-14-23)24-9-7-22(8-10-24)27(32)30-15-3-4-25(31)20-30/h5-12,23,25,31H,3-4,13-20H2,1-2H3
• InChIKey: UHLWPJZHHJRNPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0068563996
• LogD (pH = 7.4): 1.3805668
• Log P: 3.3390217
• 摩尔折射率: 133.9064 cm^3
• 极化性: 50.963554 Å^3
• 极化表面积: 56.25 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.33
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7