[(3-{[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 600255
• 分子式: C29H33N3O2S
• 平均质量: 487.65622
• 单一同位素质量: 487.22934831
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCC(Oc3cc(CN(Cc4sccc4)C)ccc3)CC1)c2)C)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C29H33N3O2S/c1-20-21(2)30-28-10-9-23(17-27(20)28)29(33)32-13-11-24(12-14-32)34-25-7-4-6-22(16-25)18-31(3)19-26-8-5-15-35-26/h4-10,15-17,24,30H,11-14,18-19H2,1-3H3
• InChIKey: OWNHAOSDSBNBAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-({1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 摩尔折射率: 144.2366 cm^3
• 极化性: 55.9502 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 17.12664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5497425
• LogD (pH = 7.4): 4.3178034
• Log P: 5.3139453

Provided by Chembridge

• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.91