1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 528948
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(C(=O)CCc2cscc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1cscc1
• InChI: InChI=1S/C19H30N2O3S/c22-10-1-2-17-14-21(19(23)4-3-16-6-13-25-15-16)7-5-18(17)20-8-11-24-12-9-20/h6,13,15,17-18,22H,1-5,7-12,14H2/t17-,18+/m1/s1
• InChIKey: CNTRJCZTIBAINX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[3-(3-thienyl)propanoyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9500091
• LogD (pH = 7.4): 0.7508527
• Log P: 1.2165022
• 摩尔折射率: 100.7607 cm^3
• 极化性: 39.20578 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 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: -2.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7