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

• ChemBase编号: 769011
• 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(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCC1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2O2/c20-19(22)6-5-15-7-10-21(11-8-15)14-16-9-12-23-18-4-2-1-3-17(18)13-16/h1-4,15-16H,5-14H2,(H2,20,22)
• InChIKey: HNLUARSWDFDTTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.520365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1836512
• LogD (pH = 7.4): -0.31724483
• Log P: 2.2809794
• 摩尔折射率: 92.5401 cm^3
• 极化性: 36.14697 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 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: 55.56 Å^2
• 可自由旋转的化学键: 5