N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 575657
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(c1c[nH]cc1)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1c[nH]cc1)CC1CCCO1
• InChI: InChI=1S/C19H31N3O3/c1-24-12-10-21-8-5-16(6-9-21)14-22(15-18-3-2-11-25-18)19(23)17-4-7-20-13-17/h4,7,13,16,18,20H,2-3,5-6,8-12,14-15H2,1H3
• InChIKey: SBDWLTCJTSCUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-1H-pyrrole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.702932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8956213
• LogD (pH = 7.4): -0.23090293
• Log P: 1.2101427
• 摩尔折射率: 99.2559 cm^3
• 极化性: 38.115547 Å^3
• 极化表面积: 57.8 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: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.7
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 8