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

• ChemBase编号: 577434
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CN1CCC(CC1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-25(15-21-19-9-5-6-10-20(19)23-24-21)22(27)16-26-13-11-18(12-14-26)17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,23,24)
• InChIKey: BGAQZPXIHFFXAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7841403
• LogD (pH = 7.4): 2.4708033
• Log P: 2.9062283
• 摩尔折射率: 109.7654 cm^3
• 极化性: 41.713913 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5