4-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}morpholine

• ChemBase编号: 428834
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)N2CCOCC2)CCC1)C
• Canonical SMILES: O=C(N1CCOCC1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H30N6O2/c1-21-16(14-22-6-2-3-7-22)19-20-17(21)15-5-4-8-24(13-15)18(25)23-9-11-26-12-10-23/h15H,2-14H2,1H3
• InChIKey: HPDUDUYTPGSSAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1030407
• LogD (pH = 7.4): -0.7253525
• Log P: -0.5738406
• 摩尔折射率: 101.3652 cm^3
• 极化性: 38.058804 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.4
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 3