N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 422702
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)CCC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CCn1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O/c1-16-12-17(2)26(24-16)11-9-22(27)23-20-8-5-10-25(15-20)21-13-18-6-3-4-7-19(18)14-21/h3-4,6-7,12,20-21H,5,8-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: WLTUDDNDDKUPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.724566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6085496
• LogD (pH = 7.4): 1.0808845
• Log P: 2.4607658
• 摩尔折射率: 119.7832 cm^3
• 极化性: 41.634857 Å^3
• 极化表面积: 50.16 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: 2.98
• LOG S: -5.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5