[(4-{[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 314660
• 分子式: C28H31ClN4O3
• 平均质量: 507.02374
• 单一同位素质量: 506.20846855
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C28H31ClN4O3/c1-19-25-14-22(29)7-10-26(25)30-27(19)28(34)33-12-3-4-21(16-33)18-35-24-8-5-20(6-9-24)15-32(2)17-23-11-13-36-31-23/h5-11,13-14,21,30H,3-4,12,15-18H2,1-2H3
• InChIKey: WZTQCIJNVFDGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: [(4-{[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[4-({1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}methoxy)phenyl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.403648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.447978
• LogD (pH = 7.4): 4.5945024
• Log P: 4.673723
• 摩尔折射率: 142.5183 cm^3
• 极化性: 55.209976 Å^3
• 极化表面积: 74.6 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: 1
• Log P: 4.02
• LOG S: -6.48
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 8