1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 784329
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2CCN(Cc3cnc(nc3)CC)CC2)cc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H29N5O/c1-2-26-28-16-19(17-29-26)18-32-13-11-21(12-14-32)27(33)30-23-9-7-20(8-10-23)25-15-22-5-3-4-6-24(22)31-25/h3-10,15-17,21,31H,2,11-14,18H2,1H3,(H,30,33)
• InChIKey: LIUNMQWJODOENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[4-(1H-indol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[4-(1H-indol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.102904
• LogD (pH = 7.4): 3.8272266
• Log P: 4.3356123
• 摩尔折射率: 133.2757 cm^3
• 极化性: 52.8546 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.67
• LOG S: -6.55
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5