1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 666819
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(C3CCN(Cc4occc4)CC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccco1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H31N5O2/c31-25(27-21-6-1-7-23(17-21)30-13-4-11-26-30)20-5-2-12-29(18-20)22-9-14-28(15-10-22)19-24-8-3-16-32-24/h1,3-4,6-8,11,13,16-17,20,22H,2,5,9-10,12,14-15,18-19H2,(H,27,31)
• InChIKey: SMUOUZVGEZLTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1'-(2-furylmethyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.757335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8506237
• LogD (pH = 7.4): 0.15978341
• Log P: 2.7508337
• 摩尔折射率: 127.3096 cm^3
• 极化性: 48.754986 Å^3
• 极化表面积: 66.54 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: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.34
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 6