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

• ChemBase编号: 342214
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4c(c(OC)ccc4)OC)CC3)cc2)CC(O)CCC1
• Canonical SMILES: COc1c(CNC2CCN(CC2)c2ccc(cc2)C(=O)N2CCCC(C2)O)cccc1OC
• InChI: InChI=1S/C26H35N3O4/c1-32-24-7-3-5-20(25(24)33-2)17-27-21-12-15-28(16-13-21)22-10-8-19(9-11-22)26(31)29-14-4-6-23(30)18-29/h3,5,7-11,21,23,27,30H,4,6,12-18H2,1-2H3
• InChIKey: JKTYNBSINMUFEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.86688
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.85432607
• LogD (pH = 7.4): 0.57851905
• Log P: 2.2076335
• 摩尔折射率: 130.5573 cm^3
• 极化性: 49.872787 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.46
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5