N-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 736263
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1[nH]c(c(c1)C)C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-19-17-20(2)29-25(19)27(33)31-15-12-22(13-16-31)24(18-21-9-5-4-6-10-21)30(3)26(32)23-11-7-8-14-28-23/h4-11,14,17,22,24,29H,12-13,15-16,18H2,1-3H3
• InChIKey: VAQXWFNRNSQEHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-(1-{1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.078089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7936454
• LogD (pH = 7.4): 3.7936609
• Log P: 3.793661
• 摩尔折射率: 131.4767 cm^3
• 极化性: 49.532513 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -6.61
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6