N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 763088
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: n1nc(cn1CCNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1nnc(c1)C
• InChI: InChI=1S/C22H33N7O/c1-18-15-29(26-25-18)13-9-24-22(30)20-5-3-10-28(17-20)21-6-11-27(12-7-21)16-19-4-2-8-23-14-19/h2,4,8,14-15,20-21H,3,5-7,9-13,16-17H2,1H3,(H,24,30)
• InChIKey: KPRZAJKGZMLWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.232918
• LogD (pH = 7.4): -2.3674128
• Log P: 0.3496031
• 摩尔折射率: 128.7826 cm^3
• 极化性: 45.30464 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.46
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7