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

• ChemBase编号: 331148
• 分子式: C27H29ClN4O3
• 平均质量: 492.99716
• 单一同位素质量: 492.19281849
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(Oc2cc(CN(Cc3nocc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1nocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C27H29ClN4O3/c1-18-24-15-20(28)6-7-25(24)29-26(18)27(33)32-11-8-22(9-12-32)35-23-5-3-4-19(14-23)16-31(2)17-21-10-13-34-30-21/h3-7,10,13-15,22,29H,8-9,11-12,16-17H2,1-2H3
• InChIKey: WOEXDVLQESXRQS-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[3-({1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.403896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.031855
• LogD (pH = 7.4): 4.1064644
• Log P: 4.171566
• 摩尔折射率: 137.7991 cm^3
• 极化性: 53.36865 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.03
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 7