N-cyclopropyl-3-[1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 786606
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H30N2O3/c25-21(23-19-6-7-19)8-5-16-9-12-24(13-10-16)22(26)18-11-14-27-20-4-2-1-3-17(20)15-18/h1-4,16,18-19H,5-15H2,(H,23,25)
• InChIKey: MRDMUEBWZYHSSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1963325
• LogD (pH = 7.4): 2.1963332
• Log P: 2.1963332
• 摩尔折射率: 104.3764 cm^3
• 极化性: 40.700127 Å^3
• 极化表面积: 58.64 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: 2.16
• LOG S: -3.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5