1-{3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 380627
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H30N2O4/c1-16(25)17-4-2-5-18(14-17)21(26)23-8-7-20(19(15-23)6-3-11-24)22-9-12-27-13-10-22/h2,4-5,14,19-20,24H,3,6-13,15H2,1H3/t19-,20+/m1/s1
• InChIKey: NYGAWYFPEWAKLM-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.832162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89421463
• LogD (pH = 7.4): 0.43662572
• Log P: 0.5689737
• 摩尔折射率: 105.4053 cm^3
• 极化性: 40.38364 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.94
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6