3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 379780
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1(c(nnc1)CCC(=O)N1CCC(C(N2CCCC2)C)CC1)C
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C17H29N5O/c1-14(21-9-3-4-10-21)15-7-11-22(12-8-15)17(23)6-5-16-19-18-13-20(16)2/h13-15H,3-12H2,1-2H3
• InChIKey: BKTAJTYPEHXVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.471761
• LogD (pH = 7.4): -2.9360595
• Log P: 0.016116561
• 摩尔折射率: 93.3042 cm^3
• 极化性: 35.086895 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5