1-(2-hydroxyethyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}piperidine-4-carboxamide

• ChemBase编号: 433782
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(NC1CN(Cc2cc(O)ccc2)CCC1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)NC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H31N3O3/c24-12-11-22-9-6-17(7-10-22)20(26)21-18-4-2-8-23(15-18)14-16-3-1-5-19(25)13-16/h1,3,5,13,17-18,24-25H,2,4,6-12,14-15H2,(H,21,26)
• InChIKey: KSKGLKKULXBTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}piperidine-4-carboxamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-3-yl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.504846
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.121697
• LogD (pH = 7.4): -0.80304223
• Log P: 0.55458504
• 摩尔折射率: 103.205 cm^3
• 极化性: 40.134792 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -1.83
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6