N-[2-(3-methoxyphenyl)-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 734790
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: n1(c(CN2CCC(C(N(C(=O)c3occc3)C)Cc3cc(OC)ccc3)CC2)ccc1)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C30H34N4O3/c1-32(30(35)28-11-7-19-37-28)27(21-23-8-5-10-26(20-23)36-2)24-13-17-33(18-14-24)22-25-9-6-16-34(25)29-12-3-4-15-31-29/h3-12,15-16,19-20,24,27H,13-14,17-18,21-22H2,1-2H3
• InChIKey: UWCRHDCWGYPDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• 别名: N-[2-(3-methoxyphenyl)-1-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9072746
• LogD (pH = 7.4): 3.6731987
• Log P: 4.7169
• 摩尔折射率: 155.4899 cm^3
• 极化性: 55.518528 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.5
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8