N-methyl-3-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 389455
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: n1(nccc1)c1cc(c(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)cc1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(cc1C)n1cccn1)C
• InChI: InChI=1S/C26H39N5O/c1-21-18-25(31-15-5-13-27-31)9-8-23(21)20-30-14-4-6-22(19-30)7-10-26(32)29(3)24-11-16-28(2)17-12-24/h5,8-9,13,15,18,22,24H,4,6-7,10-12,14,16-17,19-20H2,1-3H3
• InChIKey: HRWNCVVIORCWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-3-{1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2928255
• LogD (pH = 7.4): -0.14715579
• Log P: 2.9653327
• 摩尔折射率: 132.5513 cm^3
• 极化性: 51.459793 Å^3
• 极化表面积: 44.61 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: 2.75
• LOG S: -3.38
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7