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

• ChemBase编号: 763761
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1[nH]cc(c1)CCCC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H32N4O/c24-19(10-4-8-17-12-20-21-13-17)22-18-9-5-11-23(15-18)14-16-6-2-1-3-7-16/h12-13,16,18H,1-11,14-15H2,(H,20,21)(H,22,24)
• InChIKey: RKVHQEMWYNKTOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.304252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5135424
• LogD (pH = 7.4): 0.9002468
• Log P: 2.8195412
• 摩尔折射率: 97.9492 cm^3
• 极化性: 37.87679 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7