N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 525393
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(NC1CCN(Cc2cc(O)ccc2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O3/c26-21-6-3-4-17(14-21)16-25-11-8-20(9-12-25)24-23(27)19-10-13-28-22-7-2-1-5-18(22)15-19/h1-7,14,19-20,26H,8-13,15-16H2,(H,24,27)
• InChIKey: QGIFYEZIVWGQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.437573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40527096
• LogD (pH = 7.4): 2.1589084
• Log P: 2.6499648
• 摩尔折射率: 110.0362 cm^3
• 极化性: 42.734097 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.62
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4