N-cyclopropyl-3-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 347707
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(ncc(CN2CCC(CCC(=O)NC3CC3)CC2)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O/c1-17-4-2-3-5-21(17)23-24-14-19(15-25-23)16-27-12-10-18(11-13-27)6-9-22(28)26-20-7-8-20/h2-5,14-15,18,20H,6-13,16H2,1H3,(H,26,28)
• InChIKey: FHLGBJOFZNUNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-cyclopropyl-3-(1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.577544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43000397
• LogD (pH = 7.4): 2.2034216
• Log P: 3.3790572
• 摩尔折射率: 123.2054 cm^3
• 极化性: 43.968666 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -4.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7