4-phenyl-N-[(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 328889
• 分子式: C29H30N4O
• 平均质量: 450.5747
• 单一同位素质量: 450.2419616
• SMILES: n1(c(CN2CC(CNC(=O)c3ccc(cc3)c3ccccc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C29H30N4O/c34-29(26-14-12-25(13-15-26)24-8-2-1-3-9-24)31-19-23-7-5-17-32(21-23)22-28-11-6-18-33(28)27-10-4-16-30-20-27/h1-4,6,8-16,18,20,23H,5,7,17,19,21-22H2,(H,31,34)
• InChIKey: LNKRSTSKTHNXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-[(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-phenyl-N-[(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: N-[(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)methyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6634665
• LogD (pH = 7.4): 3.5304744
• Log P: 4.6120715
• 摩尔折射率: 147.4252 cm^3
• 极化性: 54.585735 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7