1-(2-{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 512594
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H29N5O2/c31-24-9-4-13-28(24)14-10-19-11-15-29(16-12-19)25(32)23-18-30(27-26-23)17-21-7-3-6-20-5-1-2-8-22(20)21/h1-3,5-8,18-19H,4,9-17H2
• InChIKey: VUWCQHCLPOVKMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• 别名: 1-[2-(1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7259417
• LogD (pH = 7.4): 2.7259417
• Log P: 2.7259417
• 摩尔折射率: 134.9946 cm^3
• 极化性: 47.963985 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -4.15
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6