1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 704901
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1c(noc1CCC(=O)N1C[C@H]([C@H](CC1)N(C)C)CCCO)c1cnccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H29N5O3/c1-24(2)17-9-11-25(14-16(17)6-4-12-26)19(27)8-7-18-22-20(23-28-18)15-5-3-10-21-13-15/h3,5,10,13,16-17,26H,4,6-9,11-12,14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: GRATWQLKMWCMLE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0351417
• LogD (pH = 7.4): -1.9559798
• Log P: 0.5472954
• 摩尔折射率: 117.8761 cm^3
• 极化性: 41.401646 Å^3
• 极化表面积: 95.59 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: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.8
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8