N-[(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 714960
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: n1(cc(cc1)CN1CC(CNC(=O)C2CCC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCC1CCCN(C1)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C19H31N3O/c1-15(2)22-10-8-17(14-22)13-21-9-4-5-16(12-21)11-20-19(23)18-6-3-7-18/h8,10,14-16,18H,3-7,9,11-13H2,1-2H3,(H,20,23)
• InChIKey: WZECBZOTJZIKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-({1-[(1-isopropylpyrrol-3-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide
• 别名: N-({1-[(1-isopropyl-1H-pyrrol-3-yl)methyl]piperidin-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.879842
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2999369
• LogD (pH = 7.4): 1.395335
• Log P: 2.7481325
• 摩尔折射率: 94.9686 cm^3
• 极化性: 36.856018 Å^3
• 极化表面积: 37.27 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: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.23
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6