N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 822877
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: C(=O)(N1CCC(CC2OCCCC2)(CC1)CO)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccc(cc1OC)OC)CC1CCCCO1
• InChI: InChI=1S/C21H32N2O5/c1-26-16-6-7-18(19(13-16)27-2)22-20(25)23-10-8-21(15-24,9-11-23)14-17-5-3-4-12-28-17/h6-7,13,17,24H,3-5,8-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: KHAZYODIMXBPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-4-(oxan-2-ylmethyl)piperidine-1-carboxamide
• 别名: N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.198365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7272311
• LogD (pH = 7.4): 1.7272246
• Log P: 1.7272311
• 摩尔折射率: 108.351 cm^3
• 极化性: 41.520176 Å^3
• 极化表面积: 80.26 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.84
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 4