3-[(3R,4S)-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 356541
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)c2cc(c(cc2)OC)CC=C)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc(c(c1)CC=C)OC
• InChI: InChI=1S/C23H34N2O4/c1-3-5-18-16-19(7-8-22(18)28-2)23(27)25-10-9-21(20(17-25)6-4-13-26)24-11-14-29-15-12-24/h3,7-8,16,20-21,26H,1,4-6,9-15,17H2,2H3/t20-,21+/m1/s1
• InChIKey: RIHAMUJHEMDQHJ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-allyl-4-methoxybenzoyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2056702
• LogD (pH = 7.4): 1.4925292
• Log P: 1.9522257
• 摩尔折射率: 115.753 cm^3
• 极化性: 44.437866 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.47
• LOG S: -3.39
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8