2-(1-ethylpiperidin-4-yl)-N-[(4-hydroxyphenyl)methyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 847292
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(Cc1ccc(cc1)O)Cc1ccncc1)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(Cc1ccc(cc1)O)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-2-24-13-9-18(10-14-24)15-22(27)25(17-20-7-11-23-12-8-20)16-19-3-5-21(26)6-4-19/h3-8,11-12,18,26H,2,9-10,13-17H2,1H3
• InChIKey: ZSZGRGKHGUUQPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[(4-hydroxyphenyl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[(4-hydroxyphenyl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-(4-hydroxybenzyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.623856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95452386
• LogD (pH = 7.4): 0.7231997
• Log P: 1.9343542
• 摩尔折射率: 108.3585 cm^3
• 极化性: 41.88912 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.65
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7