1'-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 698055
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H29N5O/c29-22(21-18-28(25-24-21)17-16-26-12-4-1-5-13-26)27-14-10-23(11-15-27)9-8-19-6-2-3-7-20(19)23/h2-3,6-9,18H,1,4-5,10-17H2
• InChIKey: DKAVTNCPWUNYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.028077494
• LogD (pH = 7.4): 1.7064114
• Log P: 2.9147935
• 摩尔折射率: 127.5956 cm^3
• 极化性: 43.56657 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4