{1-[4-(4-{[(2,6-dimethoxyphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 348711
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4c(OC)cccc4OC)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1c(OC)cccc1OC
• InChI: InChI=1S/C27H37N3O4/c1-33-25-6-3-7-26(34-2)24(25)17-28-22-12-15-29(16-13-22)23-10-8-21(9-11-23)27(32)30-14-4-5-20(18-30)19-31/h3,6-11,20,22,28,31H,4-5,12-19H2,1-2H3
• InChIKey: MQWWTCGPKKSKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-{[(2,6-dimethoxyphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(4-{[(2,6-dimethoxyphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: [1-(4-{4-[(2,6-dimethoxybenzyl)amino]-1-piperidinyl}benzoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.61720246
• LogD (pH = 7.4): 1.0223802
• Log P: 2.252388
• 摩尔折射率: 135.4973 cm^3
• 极化性: 51.712303 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -5.11
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6