N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 579032
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-24-12-5-8-19(15-24)16-25(13-11-18-6-3-2-4-7-18)23(26)20-9-10-21-22(14-20)28-17-27-21/h2-4,6-7,9-10,14,19H,5,8,11-13,15-17H2,1H3
• InChIKey: UVAYMARMCQCKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34289604
• LogD (pH = 7.4): 2.0146704
• Log P: 3.4365697
• 摩尔折射率: 110.2346 cm^3
• 极化性: 42.588345 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.94
• LOG S: -2.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6