3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 327556
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H29ClN2O3/c1-15-4-5-16(13-18(15)21)20(25)23-7-6-19(17(14-23)3-2-10-24)22-8-11-26-12-9-22/h4-5,13,17,19,24H,2-3,6-12,14H2,1H3/t17-,19+/m1/s1
• InChIKey: WOAYDRAQSJCSKN-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3-chloro-4-methylbenzoyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-chloro-4-methylbenzoyl)-4-morpholin-4-ylpiperidin-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): -0.020621806
• LogD (pH = 7.4): 1.6749097
• Log P: 2.1287923
• 摩尔折射率: 104.8485 cm^3
• 极化性: 40.28732 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5