1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 680701
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C26H30N4O2/c1-32-25-16-20-5-2-4-19(20)14-22(25)17-30-12-9-18(10-13-30)26(31)28-23-7-3-6-21(15-23)24-8-11-27-29-24/h3,6-8,11,14-16,18H,2,4-5,9-10,12-13,17H2,1H3,(H,27,29)(H,28,31)
• InChIKey: XWNUMAAKZAFLTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.934259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3752689
• LogD (pH = 7.4): 3.1430836
• Log P: 4.14348
• 摩尔折射率: 129.3054 cm^3
• 极化性: 49.732323 Å^3
• 极化表面积: 70.25 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: 4.29
• LOG S: -5.89
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5