N-{3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 525285
• 分子式: C14H28N2O5S
• 平均质量: 336.44752
• 单一同位素质量: 336.17189301
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC([C@](CC1)(O)COC)(C)C)C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H28N2O5S/c1-13(2)10-16(9-7-14(13,18)11-21-4)12(17)6-8-15(3)22(5,19)20/h18H,6-11H2,1-5H3/t14-/m1/s1
• InChIKey: YYEGGHZROCUUAY-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5659642
• LogD (pH = 7.4): -1.5659642
• Log P: -1.5659639
• 摩尔折射率: 83.6766 cm^3
• 极化性: 33.720634 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.09
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5