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

• ChemBase编号: 475512
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(N1CCC(CC2OCCCC2)(CC1)CO)Nc1c(Cl)cccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccccc1Cl)CC1CCCCO1
• InChI: InChI=1S/C19H27ClN2O3/c20-16-6-1-2-7-17(16)21-18(24)22-10-8-19(14-23,9-11-22)13-15-5-3-4-12-25-15/h1-2,6-7,15,23H,3-5,8-14H2,(H,21,24)
• InChIKey: KBAPWXJQEIRUSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.069306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6466184
• LogD (pH = 7.4): 2.6466095
• Log P: 2.6466184
• 摩尔折射率: 100.2294 cm^3
• 极化性: 38.358765 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -4.6
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4