(2R,6S)-4-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 315168
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(C(=O)N2CCC(N3C[C@@H](O[C@@H](C3)C)C)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H28N2O3S/c1-13-10-20(11-14(2)23-13)15-6-8-19(9-7-15)18(21)17-5-4-16(24-17)12-22-3/h4-5,13-15H,6-12H2,1-3H3/t13-,14+
• InChIKey: IOXUZJLTRLXWLK-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-(1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56555456
• LogD (pH = 7.4): 1.1893368
• Log P: 1.8337915
• 摩尔折射率: 96.5341 cm^3
• 极化性: 37.24556 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4