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

• ChemBase编号: 601131
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CCC1)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O2/c23-20-6-3-10-22(20)18-7-11-21(12-8-18)15-16-9-13-24-19-5-2-1-4-17(19)14-16/h1-2,4-5,16,18H,3,6-15H2
• InChIKey: JLPYMLYQKVSSHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4769149
• LogD (pH = 7.4): -0.07615863
• Log P: 1.8623445
• 摩尔折射率: 95.7775 cm^3
• 极化性: 37.259003 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.96
• LOG S: -4.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3