N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 791398
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1n(cc(c1)CCC(=O)NC1CN(CC2CCCCC2)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C19H32N4O/c1-22-13-17(12-20-22)9-10-19(24)21-18-8-5-11-23(15-18)14-16-6-3-2-4-7-16/h12-13,16,18H,2-11,14-15H2,1H3,(H,21,24)
• InChIKey: FSOJOHKZSIKGCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.791735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8343945
• LogD (pH = 7.4): 0.5793548
• Log P: 2.4986486
• 摩尔折射率: 108.5642 cm^3
• 极化性: 37.795628 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6