N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 699522
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1n(c(c(c1C)CCC(=O)N(C1CCN(CC1)C)Cc1ccncc1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCc1c(C)nn(c1C)C)Cc1ccncc1
• InChI: InChI=1S/C21H31N5O/c1-16-20(17(2)25(4)23-16)5-6-21(27)26(15-18-7-11-22-12-8-18)19-9-13-24(3)14-10-19/h7-8,11-12,19H,5-6,9-10,13-15H2,1-4H3
• InChIKey: JJIAWAJSSMXIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9606152
• LogD (pH = 7.4): -0.0989996
• Log P: 0.98837066
• 摩尔折射率: 120.1336 cm^3
• 极化性: 41.532784 Å^3
• 极化表面积: 54.26 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: 1.22
• LOG S: -1.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6