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

• ChemBase编号: 332923
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: c1(ncc(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)cn1)c1cc(ccc1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C27H39N5O/c1-21-6-4-8-24(16-21)27-28-17-23(18-29-27)20-32-13-5-7-22(19-32)9-10-26(33)31(3)25-11-14-30(2)15-12-25/h4,6,8,16-18,22,25H,5,7,9-15,19-20H2,1-3H3
• InChIKey: MZENPEUZBWFCOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.430374
• LogD (pH = 7.4): 1.1333467
• Log P: 3.285993
• 摩尔折射率: 146.265 cm^3
• 极化性: 52.872387 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7