({1-[1-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine

• ChemBase编号: 527088
• 分子式: C19H25ClN6O
• 平均质量: 388.8944
• 单一同位素质量: 388.17783713
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(C(=O)C2Nc3c(C2)cc(cc3)Cl)CC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)C(=O)C1Cc2c(N1)ccc(c2)Cl)C
• InChI: InChI=1S/C19H25ClN6O/c1-24(2)11-15-12-26(23-22-15)16-5-7-25(8-6-16)19(27)18-10-13-9-14(20)3-4-17(13)21-18/h3-4,9,12,16,18,21H,5-8,10-11H2,1-2H3
• InChIKey: SWWZSWMPPQYTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[1-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)dimethylamine
• IUPAC传统名: ({1-[1-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)dimethylamine
• 别名: 1-(1-{1-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 14.735738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08767133
• LogD (pH = 7.4): 1.1871126
• Log P: 1.3000416
• 摩尔折射率: 118.6136 cm^3
• 极化性: 40.400894 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.69
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4