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

• ChemBase编号: 424374
• 分子式: C33H33ClN4O2
• 平均质量: 553.09372
• 单一同位素质量: 552.229204
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(Oc2cc(CN(Cc3c4c(nccc4)ccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C33H33ClN4O2/c1-22-29-19-25(34)11-12-31(29)36-32(22)33(39)38-16-13-26(14-17-38)40-27-8-3-6-23(18-27)20-37(2)21-24-7-4-10-30-28(24)9-5-15-35-30/h3-12,15,18-19,26,36H,13-14,16-17,20-21H2,1-2H3
• InChIKey: LLSHFXCMDUDWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.40391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7331605
• LogD (pH = 7.4): 4.370866
• Log P: 5.883203
• 摩尔折射率: 160.8006 cm^3
• 极化性: 64.053314 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 5.31
• LOG S: -7.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7