1-{4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 771130
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C1CCN(C1)CCc1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C23H33N5O/c29-23(7-4-12-28-19-24-18-25-28)27-15-10-21(11-16-27)22-9-14-26(17-22)13-8-20-5-2-1-3-6-20/h1-3,5-6,18-19,21-22H,4,7-17H2
• InChIKey: JQHJQBMVQKCVMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.359158
• LogD (pH = 7.4): -0.62489253
• Log P: 2.117249
• 摩尔折射率: 128.3448 cm^3
• 极化性: 44.673046 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.48
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8