N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 491941
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1n(cc(c1)CCC(=O)NCC1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O2/c1-21-12-16(11-20-21)6-7-18(23)19-10-15-4-2-8-22(13-15)14-17-5-3-9-24-17/h3,5,9,11-12,15H,2,4,6-8,10,13-14H2,1H3,(H,19,23)
• InChIKey: XNLLVHNFGDFNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.346857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5544767
• LogD (pH = 7.4): 0.2132812
• Log P: 1.2138397
• 摩尔折射率: 104.7627 cm^3
• 极化性: 35.778893 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.99
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7