2,2-dimethyl-N-{1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 848418
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(n(ncc1)C1CCN(C2CCN(CC2)CCC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C21H37N5O/c1-5-12-24-13-7-17(8-14-24)25-15-9-18(10-16-25)26-19(6-11-22-26)23-20(27)21(2,3)4/h6,11,17-18H,5,7-10,12-16H2,1-4H3,(H,23,27)
• InChIKey: VFYFEWNSLIXRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{1-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{2-[1-(1-propylpiperidin-4-yl)piperidin-4-yl]pyrazol-3-yl}propanamide
• 别名: 2,2-dimethyl-N-[1-(1'-propyl-1,4'-bipiperidin-4-yl)-1H-pyrazol-5-yl]propanamide

理论计算性质

JChem

• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.37863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9554818
• LogD (pH = 7.4): -0.41463983
• Log P: 2.4605863
• 摩尔折射率: 122.9549 cm^3
• 极化性: 42.998833 Å^3

Provided by Chembridge

• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.95