2-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 782459
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccn1)CN1CCCC1
• InChI: InChI=1S/C19H28N6/c1-23-18(15-24-10-4-5-11-24)21-22-19(23)16-7-12-25(13-8-16)14-17-6-2-3-9-20-17/h2-3,6,9,16H,4-5,7-8,10-15H2,1H3
• InChIKey: GBOOWLXJCIMZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7239861
• LogD (pH = 7.4): 0.26837578
• Log P: 0.736324
• 摩尔折射率: 101.6369 cm^3
• 极化性: 38.490242 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -0.11
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5