3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzoyl)piperidine

• ChemBase编号: 320562
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)c2cc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-7-5-8-17(13-16)21(27)26-12-6-9-18(14-26)20-23-22-19(24(20)2)15-25-10-3-4-11-25/h5,7-8,13,18H,3-4,6,9-12,14-15H2,1-2H3
• InChIKey: MOYDEURUAZRFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzoyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylbenzoyl)piperidine
• 别名: 1-(3-methylbenzoyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3692484
• LogD (pH = 7.4): 1.7469369
• Log P: 1.8984491
• 摩尔折射率: 109.5323 cm^3
• 极化性: 40.695496 Å^3
• 极化表面积: 54.26 Å^2