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

• ChemBase编号: 342652
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(C1CN(CC1)CCOC)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: COCCN1CCC(C1)C(=O)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H31N3O3/c1-26-12-11-23-8-5-17(15-23)20(25)21-18-6-9-22(10-7-18)14-16-3-2-4-19(24)13-16/h2-4,13,17-18,24H,5-12,14-15H2,1H3,(H,21,25)
• InChIKey: XOZIAOLIWVGGMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.591307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8628473
• LogD (pH = 7.4): -1.5424813
• Log P: 0.28238305
• 摩尔折射率: 103.422 cm^3
• 极化性: 40.207226 Å^3
• 极化表面积: 65.04 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: 0.19
• LOG S: -2.73
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7