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

• ChemBase编号: 506876
• 分子式: C20H28ClN5
• 平均质量: 373.92282
• 单一同位素质量: 373.2033236
• SMILES: n1(c(nnc1C1CCN(Cc2c(Cl)cccc2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccc1Cl)CN1CCCC1
• InChI: InChI=1S/C20H28ClN5/c1-24-19(15-25-10-4-5-11-25)22-23-20(24)16-8-12-26(13-9-16)14-17-6-2-3-7-18(17)21/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: ZQXYZKBNLMQCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-chlorobenzyl)-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): -1.4914227
• LogD (pH = 7.4): 1.665646
• Log P: 2.4765692
• 摩尔折射率: 109.1208 cm^3
• 极化性: 41.252583 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.44
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5