4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase编号: 712316
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(c1ccc(N2CCC(CC2)NCCC2Oc3c(OC2)cccc3)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C24H31N3O3/c1-26(2)24(28)18-7-9-20(10-8-18)27-15-12-19(13-16-27)25-14-11-21-17-29-22-5-3-4-6-23(22)30-21/h3-10,19,21,25H,11-17H2,1-2H3
• InChIKey: GLTOXEOOSALAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC传统名: 4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• 别名: 4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7691171
• LogD (pH = 7.4): -0.19043414
• Log P: 2.4576204
• 摩尔折射率: 119.0968 cm^3
• 极化性: 45.572227 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.0
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6