6-{[1-(cyclohexylmethyl)piperidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 709557
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(c1cnc(NC2CN(CC3CCCCC3)CCC2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NC1CCCN(C1)CC1CCCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-23(2)20(25)17-10-11-19(21-13-17)22-18-9-6-12-24(15-18)14-16-7-4-3-5-8-16/h10-11,13,16,18H,3-9,12,14-15H2,1-2H3,(H,21,22)
• InChIKey: FMOAMNGSEDWELT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(cyclohexylmethyl)piperidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-{[1-(cyclohexylmethyl)piperidin-3-yl]amino}-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-{[1-(cyclohexylmethyl)-3-piperidinyl]amino}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 19.156809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67968935
• LogD (pH = 7.4): 0.59663963
• Log P: 2.7192938
• 摩尔折射率: 104.2555 cm^3
• 极化性: 39.252975 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.31
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5