N-cyclopropyl-2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 435005
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H25N3OS/c1-15-3-2-4-19(13-15)26-18-8-11-24(12-9-18)20-14-16(7-10-22-20)21(25)23-17-5-6-17/h2-4,7,10,13-14,17-18H,5-6,8-9,11-12H2,1H3,(H,23,25)
• InChIKey: DHNCIGAQMIXPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{4-[(3-methylphenyl)thio]-1-piperidinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6813238
• LogD (pH = 7.4): 3.7410989
• Log P: 3.7419207
• 摩尔折射率: 109.249 cm^3
• 极化性: 41.08121 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.21
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5