N-(5-chloro-2-methoxyphenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 402038
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: c1(NC(=O)CCC2CN(Cc3cc4c(OCCO4)cc3)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1ccc2c(c1)OCCO2)Cl
• InChI: InChI=1S/C24H29ClN2O4/c1-29-21-8-6-19(25)14-20(21)26-24(28)9-5-17-3-2-10-27(15-17)16-18-4-7-22-23(13-18)31-12-11-30-22/h4,6-8,13-14,17H,2-3,5,9-12,15-16H2,1H3,(H,26,28)
• InChIKey: GAQXFRYMVMGMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3017745
• LogD (pH = 7.4): 3.0668676
• Log P: 4.0926847
• 摩尔折射率: 122.5844 cm^3
• 极化性: 47.18446 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: 4.47
• LOG S: -5.05
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6