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

• ChemBase编号: 423341
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: n1n(cc(/C=C/C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)c1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)/C=C/c1cnn(c1)C)C
• InChI: InChI=1S/C22H29FN4O/c1-25(22(28)8-5-20-15-24-26(2)17-20)16-19-10-13-27(14-11-19)12-9-18-3-6-21(23)7-4-18/h3-8,15,17,19H,9-14,16H2,1-2H3/b8-5+
• InChIKey: UECLFSHBAIZMTR-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.324955
• LogD (pH = 7.4): 1.2932185
• Log P: 2.847599
• 摩尔折射率: 123.432 cm^3
• 极化性: 42.001675 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7