(3R,4R)-4-cyclobutyl-1-[(4-methoxypiperidin-1-yl)sulfonyl]-3-methylpiperidin-4-ol

• ChemBase编号: 686220
• 分子式: C16H30N2O4S
• 平均质量: 346.4854
• 单一同位素质量: 346.19262845
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(C1CCC1)O)C)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C16H30N2O4S/c1-13-12-18(11-8-16(13,19)14-4-3-5-14)23(20,21)17-9-6-15(22-2)7-10-17/h13-15,19H,3-12H2,1-2H3/t13-,16+/m1/s1
• InChIKey: MXNWSHWAJLWOSS-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-[(4-methoxypiperidin-1-yl)sulfonyl]-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-(4-methoxypiperidin-1-ylsulfonyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-[(4-methoxy-1-piperidinyl)sulfonyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.276097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18911657
• LogD (pH = 7.4): -0.18911582
• Log P: -0.18911575
• 摩尔折射率: 89.4772 cm^3
• 极化性: 36.20521 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.07
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 2