N-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]acetamide

• ChemBase编号: 637385
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O2/c1-14(21)19-17-6-9-20(10-7-17)13-15-8-11-22-18-5-3-2-4-16(18)12-15/h2-5,15,17H,6-13H2,1H3,(H,19,21)
• InChIKey: AVJIARYYCPFVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]acetamide
• 别名: N-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.735913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9215127
• LogD (pH = 7.4): -0.50834054
• Log P: 1.4116656
• 摩尔折射率: 87.9855 cm^3
• 极化性: 34.304012 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.38
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3