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

• ChemBase编号: 646067
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H32N2O4/c25-22(23-15-19-2-1-11-26-19)6-4-17-7-9-24(10-8-17)16-18-3-5-20-21(14-18)28-13-12-27-20/h3,5,14,17,19H,1-2,4,6-13,15-16H2,(H,23,25)
• InChIKey: JEJJOYCHDRQMNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.79607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96107495
• LogD (pH = 7.4): 0.7769268
• Log P: 1.9693784
• 摩尔折射率: 108.0897 cm^3
• 极化性: 42.38891 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.25
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7