1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 513815
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)CN(C2CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C19H32N4O/c1-21(11-5-7-16-13-20-22(2)14-16)19(24)17-8-6-12-23(15-17)18-9-3-4-10-18/h13-14,17-18H,3-12,15H2,1-2H3
• InChIKey: HPQZZMOGRIPRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1721799
• LogD (pH = 7.4): -0.38431752
• Log P: 2.299862
• 摩尔折射率: 109.1168 cm^3
• 极化性: 37.79568 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6