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

• ChemBase编号: 393542
• 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(NCc4cc(c(cc4)OC)OC)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H37N3O4/c1-33-25-10-5-20(16-26(25)34-2)17-28-23-11-14-29(15-12-23)24-8-6-22(7-9-24)27(32)30-13-3-4-21(18-30)19-31/h5-10,16,21,23,28,31H,3-4,11-15,17-19H2,1-2H3
• InChIKey: BXCGGSSKIVGJQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(4-{[(3,4-dimethoxyphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[4-(4-{[(3,4-dimethoxyphenyl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-yl}methanol
• 别名: [1-(4-{4-[(3,4-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): -0.9226912
• LogD (pH = 7.4): 0.16364895
• Log P: 2.252388
• 摩尔折射率: 135.4973 cm^3
• 极化性: 51.713364 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: 1.85
• LOG S: -4.88
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6