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

• ChemBase编号: 475434
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(C(=O)CCc2n(cnn2)C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccnc1)CCc1nncn1C
• InChI: InChI=1S/C21H30N6O/c1-25-16-23-24-20(25)4-5-21(28)27-12-8-19(15-27)18-6-10-26(11-7-18)14-17-3-2-9-22-13-17/h2-3,9,13,16,18-19H,4-8,10-12,14-15H2,1H3
• InChIKey: AZFPEDGCTCNRCP-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-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 3-[(4-{1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0039074
• LogD (pH = 7.4): -1.2747055
• Log P: -0.04140036
• 摩尔折射率: 111.2181 cm^3
• 极化性: 41.935383 Å^3
• 极化表面积: 67.15 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: 0.08
• LOG S: -2.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6