N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 378053
• 分子式: C23H41N5O
• 平均质量: 403.60454
• 单一同位素质量: 403.33111096
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C23H41N5O/c1-4-28-11-5-6-22(28)16-24-23(29)8-7-19-9-12-27(13-10-19)17-21-15-20(25-26-21)14-18(2)3/h15,18-19,22H,4-14,16-17H2,1-3H3,(H,24,29)(H,25,26)
• InChIKey: HCXFLLGGFLPJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.341937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.616687
• LogD (pH = 7.4): 0.75985456
• Log P: 2.7180011
• 摩尔折射率: 120.845 cm^3
• 极化性: 46.692963 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.26
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8