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

• ChemBase编号: 502177
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2O2/c1-15(22)20-13-16-6-9-21(10-7-16)14-17-8-11-23-19-5-3-2-4-18(19)12-17/h2-5,16-17H,6-14H2,1H3,(H,20,22)
• InChIKey: YAQORBLWWIOVEF-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]methyl}acetamide
• IUPAC传统名: N-{[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methyl}acetamide
• 别名: N-{[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.916541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5537382
• LogD (pH = 7.4): -0.42534456
• Log P: 1.8722663
• 摩尔折射率: 92.8035 cm^3
• 极化性: 36.14697 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: 2.59
• LOG S: -3.72
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4