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

• ChemBase编号: 587491
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)C(C)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc(cc1)C(C)C)CN1CCCC1
• InChI: InChI=1S/C23H35N5/c1-18(2)20-8-6-19(7-9-20)16-28-14-10-21(11-15-28)23-25-24-22(26(23)3)17-27-12-4-5-13-27/h6-9,18,21H,4-5,10-17H2,1-3H3
• InChIKey: FUCITNWHLLSPOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[4-(propan-2-yl)phenyl]methyl}piperidine
• IUPAC传统名: 1-[(4-isopropylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(4-isopropylbenzyl)-4-[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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.504535
• LogD (pH = 7.4): 1.5882224
• Log P: 3.1175337
• 摩尔折射率: 118.5068 cm^3
• 极化性: 44.85324 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.12
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6