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

• ChemBase编号: 826931
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(=O)(NCC1(CCN(CC1)C)c1ccccc1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)C1CCOc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-26-14-12-24(13-15-26,21-8-3-2-4-9-21)18-25-23(27)20-11-16-28-22-10-6-5-7-19(22)17-20/h2-10,20H,11-18H2,1H3,(H,25,27)
• InChIKey: JEUXEWJZKHEBHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.811077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24844003
• LogD (pH = 7.4): 1.8945532
• Log P: 3.38329
• 摩尔折射率: 112.7538 cm^3
• 极化性: 43.990753 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: 3.47
• LOG S: -4.92
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4