N-methyl-N-[2-phenyl-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide

• ChemBase编号: 414120
• 分子式: C29H37N5O2
• 平均质量: 487.63638
• 单一同位素质量: 487.29472545
• SMILES: n1(c(CN2CCC(C(N(C(=O)C3CCOCC3)C)Cc3ccccc3)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccn1c1ncccn1)Cc1ccccc1)C)C1CCOCC1
• InChI: InChI=1S/C29H37N5O2/c1-32(28(35)25-12-19-36-20-13-25)27(21-23-7-3-2-4-8-23)24-10-17-33(18-11-24)22-26-9-5-16-34(26)29-30-14-6-15-31-29/h2-9,14-16,24-25,27H,10-13,17-22H2,1H3
• InChIKey: ZJLHKKBEBPAFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-phenyl-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-phenyl-1-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]oxane-4-carboxamide
• 别名: N-methyl-N-[2-phenyl-1-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0791647
• LogD (pH = 7.4): 2.8526366
• Log P: 3.7596464
• 摩尔折射率: 153.1697 cm^3
• 极化性: 55.04461 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.51
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8