N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 436406
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(c1c[nH]cc1)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cc[nH]c1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-21-12-9-18(10-13-21)22(19(23)17-7-11-20-15-17)14-8-16-5-3-2-4-6-16/h2-7,11,15,18,20H,8-10,12-14H2,1H3
• InChIKey: YUPKDXXVJKJJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1H-pyrrole-3-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.700097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.435621
• LogD (pH = 7.4): 1.3244804
• Log P: 2.3910627
• 摩尔折射率: 94.5073 cm^3
• 极化性: 36.00699 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.97
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5