N-benzyl-2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]acetamide

• ChemBase编号: 599598
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: [C@H]1([C@@H](CN(CC(=O)NCc2ccccc2)CC1)CCCO)N1CCOCC1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C21H33N3O3/c25-12-4-7-19-16-23(9-8-20(19)24-10-13-27-14-11-24)17-21(26)22-15-18-5-2-1-3-6-18/h1-3,5-6,19-20,25H,4,7-17H2,(H,22,26)/t19-,20+/m1/s1
• InChIKey: XYZDBGUYSVLRCI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-benzyl-2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]acetamide
• 别名: N-benzyl-2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.552455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.934767
• LogD (pH = 7.4): -0.6006283
• Log P: 0.5494473
• 摩尔折射率: 107.4769 cm^3
• 极化性: 42.064507 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.55
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8