N-methyl-2-[methyl(1-methylpiperidin-4-yl)amino]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 564637
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CN(C2CCN(CC2)C)C)C)cc1
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C20H29N5O/c1-22-13-9-18(10-14-22)23(2)16-20(26)24(3)15-17-5-7-19(8-6-17)25-12-4-11-21-25/h4-8,11-12,18H,9-10,13-16H2,1-3H3
• InChIKey: RUDJBARDAQMWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(1-methylpiperidin-4-yl)amino]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[methyl(1-methylpiperidin-4-yl)amino]-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-(1-methyl-4-piperidinyl)-N~1~-[4-(1H-pyrazol-1-yl)benzyl]glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1654408
• LogD (pH = 7.4): -0.7972875
• Log P: 1.14566
• 摩尔折射率: 106.1137 cm^3
• 极化性: 41.2043 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6