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

• ChemBase编号: 358807
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: n1n(cc(/C=C/C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)c1)C
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C27H38N4O/c1-22-7-3-4-8-25(22)15-18-30-16-13-23(14-17-30)21-31(26-9-5-6-10-26)27(32)12-11-24-19-28-29(2)20-24/h3-4,7-8,11-12,19-20,23,26H,5-6,9-10,13-18,21H2,1-2H3/b12-11+
• InChIKey: KMNFWEAJDHNWAZ-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopentyl-3-(1-methyl-1H-pyrazol-4-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
• 别名: (2E)-N-cyclopentyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}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): 1.253276
• LogD (pH = 7.4): 2.6922534
• Log P: 4.5730205
• 摩尔折射率: 144.67 cm^3
• 极化性: 50.773205 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.51
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8