3-(1H-indol-3-yl)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 351823
• 分子式: C28H29N5O
• 平均质量: 451.56276
• 单一同位素质量: 451.23721057
• SMILES: n1c(ncc(c1C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1)/C=C/C)c1cnccc1
• Canonical SMILES: C/C=C/c1cnc(nc1C1CCN(CC1)C(=O)CCc1c[nH]c2c1cccc2)c1cccnc1
• InChI: InChI=1S/C28H29N5O/c1-2-6-22-19-31-28(23-7-5-14-29-17-23)32-27(22)20-12-15-33(16-13-20)26(34)11-10-21-18-30-25-9-4-3-8-24(21)25/h2-9,14,17-20,30H,10-13,15-16H2,1H3/b6-2+
• InChIKey: QHWPSZOIJRIMJB-QHHAFSJGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-(4-{5-[(1E)-prop-1-en-1-yl]-2-(pyridin-3-yl)pyrimidin-4-yl}piperidin-1-yl)propan-1-one
• 别名: 3-(3-oxo-3-{4-[5-[(1E)-1-propen-1-yl]-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}propyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6462884
• LogD (pH = 7.4): 4.6549754
• Log P: 4.6550875
• 摩尔折射率: 146.3347 cm^3
• 极化性: 53.348854 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.99
• LOG S: -7.16
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6