N-methyl-2-(1-propylpiperidin-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase编号: 521990
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CC1CCN(CC1)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H32N4O/c1-3-10-23-11-8-15(9-12-23)13-19(24)22(2)14-18-16-6-4-5-7-17(16)20-21-18/h15H,3-14H2,1-2H3,(H,20,21)
• InChIKey: ZLCYPZAISDJYJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-propylpiperidin-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(1-propylpiperidin-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(1-propylpiperidin-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.421137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0425429
• LogD (pH = 7.4): 0.35566118
• Log P: 2.2980983
• 摩尔折射率: 99.1248 cm^3
• 极化性: 37.717285 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6