1-(furan-2-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 659632
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H28N4O2/c25-20(15-5-3-11-24(13-15)14-16-6-4-12-26-16)21-10-9-19-17-7-1-2-8-18(17)22-23-19/h4,6,12,15H,1-3,5,7-11,13-14H2,(H,21,25)(H,22,23)
• InChIKey: OQJSQZAEQURZJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2243395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.99048334
• LogD (pH = 7.4): 0.7442427
• Log P: 1.955429
• 摩尔折射率: 102.0397 cm^3
• 极化性: 38.655537 Å^3
• 极化表面积: 74.16 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: 2
• Log P: 2.1
• LOG S: -3.59
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6