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

• ChemBase编号: 549944
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(Cc2cc3c(OCCO3)cc2)CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C21H33N3O3/c1-23(2)12-9-22-21(25)6-4-17-7-10-24(11-8-17)16-18-3-5-19-20(15-18)27-14-13-26-19/h3,5,15,17H,4,6-14,16H2,1-2H3,(H,22,25)
• InChIKey: SZCGJMSXRLSXJP-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-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.051455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2491684
• LogD (pH = 7.4): -0.76267296
• Log P: 1.5694339
• 摩尔折射率: 107.8541 cm^3
• 极化性: 42.104584 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -1.87
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7