1-(furan-2-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 838451
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C19H28N4O2/c1-3-6-16-11-17(21-20-16)13-22(2)19(24)15-7-4-9-23(12-15)14-18-8-5-10-25-18/h5,8,10-11,15H,3-4,6-7,9,12-14H2,1-2H3,(H,20,21)
• InChIKey: QPAMKFIIVXNDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.400049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8122135
• LogD (pH = 7.4): 0.9251265
• Log P: 2.1210983
• 摩尔折射率: 98.8876 cm^3
• 极化性: 37.618237 Å^3
• 极化表面积: 65.37 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: 1.94
• LOG S: -3.37
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7