N-cyclopropyl-3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 680114
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC(CCC(=O)NC3CC3)CC2)ccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H32N4O/c1-17-14-18(2)27(25-17)22-5-3-4-20(15-22)16-26-12-10-19(11-13-26)6-9-23(28)24-21-7-8-21/h3-5,14-15,19,21H,6-13,16H2,1-2H3,(H,24,28)
• InChIKey: UXZDLBCEDNGHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-cyclopropyl-3-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.879592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3887629
• LogD (pH = 7.4): 1.0719103
• Log P: 2.9199715
• 摩尔折射率: 114.1917 cm^3
• 极化性: 44.318214 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7