N-cyclopentyl-3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propanamide

• ChemBase编号: 622999
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: [C@]1([C@@H](CN(CCC(=O)NC2CCCC2)CC1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H32N2O3/c1-14-13-19(11-8-17(14,21)9-12-22-2)10-7-16(20)18-15-5-3-4-6-15/h14-15,21H,3-13H2,1-2H3,(H,18,20)/t14-,17-/m1/s1
• InChIKey: OUOYVYAZDJALEI-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propanamide
• 别名: N-cyclopentyl-3-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.91

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.3914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8411045
• LogD (pH = 7.4): -1.3016877
• Log P: 0.41073692
• 摩尔折射率: 87.8434 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 61.8 Å^2