2-(2,5-dimethoxyphenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 835092
• 分子式: C24H38N2O5
• 平均质量: 434.56892
• 单一同位素质量: 434.27807233
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)CCOC)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1cc(OC)ccc1OC)CC1CCCO1
• InChI: InChI=1S/C24H38N2O5/c1-28-14-12-25-10-8-19(9-11-25)17-26(18-22-5-4-13-31-22)24(27)16-20-15-21(29-2)6-7-23(20)30-3/h6-7,15,19,22H,4-5,8-14,16-18H2,1-3H3
• InChIKey: BXIBTQLGEJAVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3106827
• LogD (pH = 7.4): 0.3540357
• Log P: 1.7950815
• 摩尔折射率: 121.4749 cm^3
• 极化性: 47.49505 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -1.91
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 8