(4S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 522196
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: N1(C(=O)C2CCN(CC2)CCOC)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H32N2O3/c1-16(2)13-19(10-7-17(16,3)21)15(20)14-5-8-18(9-6-14)11-12-22-4/h14,21H,5-13H2,1-4H3/t17-/m0/s1
• InChIKey: YXWPSYLJBGHLMZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[1-(2-methoxyethyl)piperidine-4-carbonyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S)-1-{[1-(2-methoxyethyl)-4-piperidinyl]carbonyl}-3,3,4-trimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.503913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5953236
• LogD (pH = 7.4): -0.8887151
• Log P: 0.42702553
• 摩尔折射率: 88.1509 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4