5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 345957
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)n(cc(c1)C#N)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cc(cn1C)C#N
• InChI: InChI=1S/C18H26N4O3/c1-20-9-14(8-19)7-17(20)18(24)22-11-15(6-16(12-22)13-23)10-21-2-4-25-5-3-21/h7,9,15-16,23H,2-6,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: HLDXSYCNPIKGPR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[(3R*,5R*)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1571295
• LogD (pH = 7.4): -0.61805713
• Log P: -0.36879018
• 摩尔折射率: 95.7307 cm^3
• 极化性: 36.13931 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 1
• Log P: -2.36
• LOG S: -3.22
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4