3-[(3R,4S)-4-(morpholin-4-yl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 431195
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C20H33N3O3/c1-15-13-18(16(2)21(15)3)20(25)23-7-6-19(17(14-23)5-4-10-24)22-8-11-26-12-9-22/h13,17,19,24H,4-12,14H2,1-3H3/t17-,19+/m1/s1
• InChIKey: RJXAZTUGKASBIZ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-morpholin-4-yl-1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-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): -1.4393831
• LogD (pH = 7.4): 0.25740543
• Log P: 0.714009
• 摩尔折射率: 104.9574 cm^3
• 极化性: 39.648895 Å^3
• 极化表面积: 57.94 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: -0.16
• LOG S: -3.02
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5