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

• ChemBase编号: 422577
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)C2(CCNCC2)C)CCC1)C
• Canonical SMILES: O=C(C1(C)CCNCC1)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H34N6O/c1-20(7-9-21-10-8-20)19(27)26-13-5-6-16(14-26)18-23-22-17(24(18)2)15-25-11-3-4-12-25/h16,21H,3-15H2,1-2H3
• InChIKey: CMTSCORIHIWPHW-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-(4-methylpiperidine-4-carbonyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-methylpiperidine-4-carbonyl)piperidine
• 别名: 1-[(4-methylpiperidin-4-yl)carbonyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5636744
• LogD (pH = 7.4): -2.581384
• Log P: 0.19044542
• 摩尔折射率: 108.7532 cm^3
• 极化性: 41.405945 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.89
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4