1-methyl-N-(2-phenylethyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine

• ChemBase编号: 742359
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n1(ncnc1)c1ccc(CN(C2CCN(CC2)C)CCc2ccccc2)cc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(cc1)n1cncn1)CCc1ccccc1
• InChI: InChI=1S/C23H29N5/c1-26-14-12-22(13-15-26)27(16-11-20-5-3-2-4-6-20)17-21-7-9-23(10-8-21)28-19-24-18-25-28/h2-10,18-19,22H,11-17H2,1H3
• InChIKey: BQWIXRLNMWPDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2-phenylethyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• IUPAC传统名: 1-methyl-N-(2-phenylethyl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidin-4-amine
• 别名: 1-methyl-N-(2-phenylethyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7408047
• LogD (pH = 7.4): 0.24470198
• Log P: 3.3538818
• 摩尔折射率: 116.9552 cm^3
• 极化性: 44.993263 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.08
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7