3-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 373202
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C23H37N3O3/c1-24-13-10-20(11-14-24)25(2)23(28)9-7-18-5-4-12-26(16-18)17-19-6-8-22(29-3)21(27)15-19/h6,8,15,18,20,27H,4-5,7,9-14,16-17H2,1-3H3
• InChIKey: IEEBVOMNPRWQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(3-hydroxy-4-methoxybenzyl)-3-piperidinyl]-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.900168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6147568
• LogD (pH = 7.4): -0.10459664
• Log P: 1.643861
• 摩尔折射率: 117.5925 cm^3
• 极化性: 45.71692 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.0
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6