N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 423454
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H30N2O5/c1-27-16-20-5-4-19(30-20)15-25-10-8-17(9-11-25)2-7-23(26)24-18-3-6-21-22(14-18)29-13-12-28-21/h3-6,14,17H,2,7-13,15-16H2,1H3,(H,24,26)
• InChIKey: SGONGRMZXNNBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.302239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45923406
• LogD (pH = 7.4): 1.2902569
• Log P: 2.4243822
• 摩尔折射率: 115.2289 cm^3
• 极化性: 44.04754 Å^3
• 极化表面积: 73.17 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: 3.12
• LOG S: -4.02
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 7