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

• ChemBase编号: 316868
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2n(ccc2)c2cnccc2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C30H34N4O3/c1-32(30(35)29-11-6-18-37-29)28(20-23-7-3-10-27(19-23)36-2)24-12-16-33(17-13-24)22-26-9-5-15-34(26)25-8-4-14-31-21-25/h3-11,14-15,18-19,21,24,28H,12-13,16-17,20,22H2,1-2H3
• InChIKey: OBEURRDOGWTCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-(1-{[1-(pyridin-3-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-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-N-methylfuran-2-carboxamide
• 别名: N-[2-(3-methoxyphenyl)-1-(1-{[1-(3-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): 1.1814207
• LogD (pH = 7.4): 3.0519013
• Log P: 4.1224422
• 摩尔折射率: 155.1764 cm^3
• 极化性: 56.19729 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: -4.51
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8