N,2-dimethyl-N-{1-[1-(5-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}furan-3-carboxamide

• ChemBase编号: 828398
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3[nH]c4c(c3)cc(cc4)C)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C30H33N3O3/c1-20-9-10-26-24(17-20)19-27(31-26)30(35)33-14-11-23(12-15-33)28(18-22-7-5-4-6-8-22)32(3)29(34)25-13-16-36-21(25)2/h4-10,13,16-17,19,23,28,31H,11-12,14-15,18H2,1-3H3
• InChIKey: YUNCEVOGANGDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{1-[1-(5-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{1-[1-(5-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-phenylethyl}furan-3-carboxamide
• 别名: N,2-dimethyl-N-(1-{1-[(5-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.590845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7846065
• LogD (pH = 7.4): 4.784604
• Log P: 4.7846065
• 摩尔折射率: 142.8467 cm^3
• 极化性: 54.8003 Å^3
• 极化表面积: 69.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -6.74
• 极化表面积: 69.55 Å^2
• 可自由旋转的化学键: 6