1-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-phenylpiperazine

• ChemBase编号: 684075
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-17-14-20(22-15-17)21(26)25-9-5-8-19(16-25)24-12-10-23(11-13-24)18-6-3-2-4-7-18/h2-4,6-7,14-15,19,22H,5,8-13,16H2,1H3
• InChIKey: OPYGOVDGRRESRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]-4-phenylpiperazine
• 别名: 1-{1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 14.738888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8946526
• LogD (pH = 7.4): 2.577979
• Log P: 3.0069938
• 摩尔折射率: 106.3862 cm^3
• 极化性: 40.01752 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.64
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 3