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

• ChemBase编号: 740812
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: N1(C(=O)CCc2cc(Cl)ccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1cccc(c1)Cl
• InChI: InChI=1S/C21H31ClN2O3/c22-19-5-1-3-17(15-19)6-7-21(26)24-9-8-20(18(16-24)4-2-12-25)23-10-13-27-14-11-23/h1,3,5,15,18,20,25H,2,4,6-14,16H2/t18-,20+/m1/s1
• InChIKey: SNQUCNHWDDDQPA-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 3-{(3R*,4S*)-1-[3-(3-chlorophenyl)propanoyl]-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): -0.12640636
• LogD (pH = 7.4): 1.5744554
• Log P: 2.0401049
• 摩尔折射率: 108.4597 cm^3
• 极化性: 42.411736 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: 2.04
• LOG S: -3.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7