N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-hydroxyethyl)piperidin-3-yl]propanamide

• ChemBase编号: 427487
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H30N2O4/c1-24-17-7-6-16(18(12-17)25-2)13-20-19(23)8-5-15-4-3-9-21(14-15)10-11-22/h6-7,12,15,22H,3-5,8-11,13-14H2,1-2H3,(H,20,23)
• InChIKey: VTNGPSDJVVRRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-hydroxyethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-hydroxyethyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(2-hydroxyethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.241464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0493317
• LogD (pH = 7.4): -0.4210097
• Log P: 1.1101661
• 摩尔折射率: 98.0193 cm^3
• 极化性: 38.248356 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.94
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7