N-(2,4-dimethoxyphenyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 540053
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(CC2COCC2)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C21H32N2O4/c1-25-18-4-5-19(20(13-18)26-2)22-21(24)6-3-16-7-10-23(11-8-16)14-17-9-12-27-15-17/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: APPMSAZRKRFUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[1-(tetrahydro-3-furanylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.810483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.441308
• LogD (pH = 7.4): -0.6982774
• Log P: 2.0341845
• 摩尔折射率: 107.3435 cm^3
• 极化性: 41.266224 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.96
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6