1-[(2-ethylpyrimidin-5-yl)methyl]-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 330339
• 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)c1cc(NC(=O)C2CN(Cc3cnc(nc3)CC)CCC2)ccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H29N5O/c1-2-26-28-15-19(16-29-26)17-32-12-6-9-22(18-32)27(33)30-23-10-5-8-20(13-23)25-14-21-7-3-4-11-24(21)31-25/h3-5,7-8,10-11,13-16,22,31H,2,6,9,12,17-18H2,1H3,(H,30,33)
• InChIKey: DOUKWMQQECUBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[3-(1H-indol-2-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.761554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0751119
• LogD (pH = 7.4): 3.8389792
• Log P: 4.4815516
• 摩尔折射率: 133.1217 cm^3
• 极化性: 52.856014 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: 4.47
• LOG S: -6.49
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5