N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 503989
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: c1(C(=O)N(C(C2CCN(Cc3n(c4ncccc4)ccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)N(C(C1CCN(CC1)Cc1cccn1c1ccccn1)Cc1ccccc1)C
• InChI: InChI=1S/C30H34N4O2/c1-23-27(15-20-36-23)30(35)32(2)28(21-24-9-4-3-5-10-24)25-13-18-33(19-14-25)22-26-11-8-17-34(26)29-12-6-7-16-31-29/h3-12,15-17,20,25,28H,13-14,18-19,21-22H2,1-2H3
• InChIKey: VVJNLSWCEUDPLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3375132
• LogD (pH = 7.4): 4.102451
• Log P: 5.1541314
• 摩尔折射率: 154.2989 cm^3
• 极化性: 54.77273 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.73
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8