[(3-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 487424
• 分子式: C29H33N3O2S
• 平均质量: 487.65622
• 单一同位素质量: 487.22934831
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(Oc2cc(CN(Cc3sccc3)C)ccc2)CC1)C)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C29H33N3O2S/c1-20-21(2)30-28-26(20)10-5-11-27(28)29(33)32-14-12-23(13-15-32)34-24-8-4-7-22(17-24)18-31(3)19-25-9-6-16-35-25/h4-11,16-17,23,30H,12-15,18-19H2,1-3H3
• InChIKey: QLHOTGQDPUUINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-({1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.085041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5497427
• LogD (pH = 7.4): 4.3178034
• Log P: 5.3139453
• 摩尔折射率: 144.2366 cm^3
• 极化性: 55.95444 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -7.17
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7