1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 352182
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C2CCN(C(=O)CCc3cscc3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)CCc1cscc1
• InChI: InChI=1S/C18H28N2O2S/c1-14-11-20(12-15(2)22-14)17-5-8-19(9-6-17)18(21)4-3-16-7-10-23-13-16/h7,10,13-15,17H,3-6,8-9,11-12H2,1-2H3/t14-,15+
• InChIKey: YYXHEPGALZTLOY-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[3-(3-thienyl)propanoyl]-4-piperidinyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3674727
• LogD (pH = 7.4): 1.398663
• Log P: 2.1178699
• 摩尔折射率: 94.0512 cm^3
• 极化性: 36.731297 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4