N-(furan-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 831497
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(NCc1occc1)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1CCOc2c(C1)cccc2)NCc1ccco1
• InChI: InChI=1S/C22H28N2O3/c25-22(23-15-20-5-3-12-26-20)18-7-10-24(11-8-18)16-17-9-13-27-21-6-2-1-4-19(21)14-17/h1-6,12,17-18H,7-11,13-16H2,(H,23,25)
• InChIKey: KQSKQKCJPVWTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7579439
• LogD (pH = 7.4): 0.42376631
• Log P: 2.656205
• 摩尔折射率: 105.2642 cm^3
• 极化性: 40.759148 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.67
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5