N-[2-(piperidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 842485
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCN1CCCCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCN1CCCCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(19-9-12-20-10-4-1-5-11-20)16-8-13-22-17-7-3-2-6-15(17)14-16/h2-3,6-7,16H,1,4-5,8-14H2,(H,19,21)
• InChIKey: XMBIYRGRIORDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(2-piperidin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.784275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4690023
• LogD (pH = 7.4): 1.3024846
• Log P: 2.253089
• 摩尔折射率: 88.1527 cm^3
• 极化性: 34.379395 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.54
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4