N-(1-cycloheptylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 719015
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C21H30N2O3/c24-21(16-9-10-19-20(14-16)26-13-12-25-19)22-17-6-5-11-23(15-17)18-7-3-1-2-4-8-18/h9-10,14,17-18H,1-8,11-13,15H2,(H,22,24)
• InChIKey: WSUGDSJKKIZSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.780052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.055269428
• LogD (pH = 7.4): 1.3353891
• Log P: 3.288743
• 摩尔折射率: 101.836 cm^3
• 极化性: 39.63483 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -4.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3