N,N-dimethyl-3-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 313433
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C)C)CCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H26N4O3/c1-21(2)18(24)9-6-15-5-3-11-22(13-15)19(25)17-8-7-16(26-17)14-23-12-4-10-20-23/h4,7-8,10,12,15H,3,5-6,9,11,13-14H2,1-2H3
• InChIKey: CVWFUQAXTOLECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}propanamide
• 别名: N,N-dimethyl-3-{1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.828345
• LogD (pH = 7.4): 0.8284617
• Log P: 0.8284632
• 摩尔折射率: 109.8108 cm^3
• 极化性: 37.131447 Å^3
• 极化表面积: 71.58 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: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.23
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 6