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

• ChemBase编号: 560447
• 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)N1CC(CN2CCCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCCC1)CCc1nncn1C
• InChI: InChI=1S/C17H29N5O/c1-20-14-18-19-16(20)7-8-17(23)22-11-5-6-15(13-22)12-21-9-3-2-4-10-21/h14-15H,2-13H2,1H3
• InChIKey: WHGLACDQGDBWFQ-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-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(piperidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-(1-piperidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3230612
• LogD (pH = 7.4): -2.1186047
• Log P: 0.085666925
• 摩尔折射率: 93.3876 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: 1.04
• LOG S: -2.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5