1-(furan-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 702475
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H28N4O2/c1-23(14-19-17-6-2-3-7-18(17)21-22-19)20(25)15-8-10-24(11-9-15)13-16-5-4-12-26-16/h4-5,12,15H,2-3,6-11,13-14H2,1H3,(H,21,22)
• InChIKey: BRHLPYZRHXNVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6544153
• LogD (pH = 7.4): 1.1194707
• Log P: 2.0148861
• 摩尔折射率: 102.2806 cm^3
• 极化性: 38.65512 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5