3-amino-1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 403598
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN)CC1)CN1CCCCCC1)C
• Canonical SMILES: NCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C18H32N6O/c1-22-16(14-23-10-4-2-3-5-11-23)20-21-18(22)15-7-12-24(13-8-15)17(25)6-9-19/h15H,2-14,19H2,1H3
• InChIKey: PUPIDGKWJAQSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-amino-1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: (3-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.223283
• LogD (pH = 7.4): -2.4207103
• Log P: -0.423034
• 摩尔折射率: 101.2357 cm^3
• 极化性: 38.45217 Å^3
• 极化表面积: 80.28 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: 1
• Log P: 0.88
• LOG S: -2.49
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5