3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase编号: 448935
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c12cc(NC(=O)CCC3CCN(CC4CC=CCC4)CC3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C23H32N2O3/c26-23(24-20-7-8-21-22(16-20)28-15-14-27-21)9-6-18-10-12-25(13-11-18)17-19-4-2-1-3-5-19/h1-2,7-8,16,18-19H,3-6,9-15,17H2,(H,24,26)
• InChIKey: SGUYXVVSTYXLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC传统名: 3-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• 别名: 3-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.302321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.106081724
• LogD (pH = 7.4): 0.58328974
• Log P: 3.5962462
• 摩尔折射率: 113.6424 cm^3
• 极化性: 43.282593 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6