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

• ChemBase编号: 778617
• 分子式: C19H27ClN6
• 平均质量: 374.91088
• 单一同位素质量: 374.19857257
• SMILES: n1(c(nnc1C1CCN(c2ncccc2Cl)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccc1Cl)CN1CCCCC1
• InChI: InChI=1S/C19H27ClN6/c1-24-17(14-25-10-3-2-4-11-25)22-23-18(24)15-7-12-26(13-8-15)19-16(20)6-5-9-21-19/h5-6,9,15H,2-4,7-8,10-14H2,1H3
• InChIKey: KVXHPXYVZYYRAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9300569
• LogD (pH = 7.4): 2.329698
• Log P: 2.46457
• 摩尔折射率: 107.7643 cm^3
• 极化性: 39.999203 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.67
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4