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

• ChemBase编号: 567987
• 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(Cc3cscc3)C)ccc2)CC1)C)C
• Canonical SMILES: CN(Cc1ccsc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C29H33N3O2S/c1-20-21(2)30-28-26(20)8-5-9-27(28)29(33)32-13-10-24(11-14-32)34-25-7-4-6-22(16-25)17-31(3)18-23-12-15-35-19-23/h4-9,12,15-16,19,24,30H,10-11,13-14,17-18H2,1-3H3
• InChIKey: UUCXSHISNDCIJH-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-3-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-({1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 里宾斯基五规则: false
• Acid pKa: 16.085041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6061075
• LogD (pH = 7.4): 4.3788714
• Log P: 5.181506
• 摩尔折射率: 144.4525 cm^3
• 极化性: 55.951736 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -7.16
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7