3-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 682635
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H29N3O3/c1-21-10-2-5-17(21)19(24)22-11-8-15(9-12-22)6-7-18(23)20-14-16-4-3-13-25-16/h2,5,10,15-16H,3-4,6-9,11-14H2,1H3,(H,20,23)
• InChIKey: YDRKNWFYVDUHHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0364026
• LogD (pH = 7.4): 1.0364028
• Log P: 1.0364028
• 摩尔折射率: 96.9944 cm^3
• 极化性: 37.037514 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.98
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6