3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 594490
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)CCC(=O)NCC2CCCO2)cc2c1OCO2
• InChI: InChI=1S/C22H32N2O5/c1-26-19-11-17(12-20-22(19)29-15-28-20)14-24-8-6-16(7-9-24)4-5-21(25)23-13-18-3-2-10-27-18/h11-12,16,18H,2-10,13-15H2,1H3,(H,23,25)
• InChIKey: TWEGTGDGYXIIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.756156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7248194
• LogD (pH = 7.4): 1.0492873
• Log P: 1.921808
• 摩尔折射率: 109.3624 cm^3
• 极化性: 43.080246 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.57
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7