N-cyclopropyl-3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 822268
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O2/c1-28-20-9-5-17(6-10-20)22-18(13-23-25-22)15-26-12-2-3-16(14-26)4-11-21(27)24-19-7-8-19/h5-6,9-10,13,16,19H,2-4,7-8,11-12,14-15H2,1H3,(H,23,25)(H,24,27)
• InChIKey: WRNMSDTTXCZLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-cyclopropyl-3-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.505625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38262212
• LogD (pH = 7.4): 1.2576264
• Log P: 2.7607634
• 摩尔折射率: 110.9266 cm^3
• 极化性: 43.981003 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7