N-[(4-hydroxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

• ChemBase编号: 578448
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(Cc1ccc(cc1)O)Cc1ccncc1)C1N(C)CCCCC1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)C1CCCCCN1C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-23-14-4-2-3-5-20(23)21(26)24(16-18-10-12-22-13-11-18)15-17-6-8-19(25)9-7-17/h6-13,20,25H,2-5,14-16H2,1H3
• InChIKey: GQVHOCBPPOEDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• IUPAC传统名: N-[(4-hydroxyphenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• 别名: N-(4-hydroxybenzyl)-1-methyl-N-(4-pyridinylmethyl)-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.510614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.026340201
• LogD (pH = 7.4): 1.8766581
• Log P: 2.5589142
• 摩尔折射率: 103.2258 cm^3
• 极化性: 40.045597 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.5
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5