[(3R,5R)-1-(2-methyl-1H-pyrrole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 313683
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)c([nH]cc1)C
• Canonical SMILES: OC[C@@H]1C[C@@H](CN(C1)C(=O)c1cc[nH]c1C)CN1CCOCC1
• InChI: InChI=1S/C17H27N3O3/c1-13-16(2-3-18-13)17(22)20-10-14(8-15(11-20)12-21)9-19-4-6-23-7-5-19/h2-3,14-15,18,21H,4-12H2,1H3/t14-,15-/m1/s1
• InChIKey: XEIPMEKVPOVAOS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(2-methyl-1H-pyrrole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(2-methyl-1H-pyrrole-3-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.878138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9303418
• LogD (pH = 7.4): -0.40627497
• Log P: -0.16900223
• 摩尔折射率: 90.3846 cm^3
• 极化性: 34.293266 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.48
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4