(2E)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide

• ChemBase编号: 742792
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: n1n(cc(/C=C/C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)c1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)/C=C/c1cnn(c1)C)CC1CCCO1
• InChI: InChI=1S/C21H34N4O3/c1-23-15-19(14-22-23)5-6-21(26)25(17-20-4-3-12-28-20)16-18-7-9-24(10-8-18)11-13-27-2/h5-6,14-15,18,20H,3-4,7-13,16-17H2,1-2H3/b6-5+
• InChIKey: APFOJCJZGGREEN-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(1-methylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
• 别名: (2E)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)-N-(tetrahydro-2-furanylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.042458
• LogD (pH = 7.4): -0.37767032
• Log P: 1.0633762
• 摩尔折射率: 123.1462 cm^3
• 极化性: 42.704304 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.27
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8