N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 395962
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cccn1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C26H32N4O/c1-21-8-3-4-10-23(21)13-17-29-15-6-9-22(20-29)19-28(2)26(31)24-11-5-12-25(18-24)30-16-7-14-27-30/h3-5,7-8,10-12,14,16,18,22H,6,9,13,15,17,19-20H2,1-2H3
• InChIKey: JUOXIBIGNNRSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyrazol-1-yl)benzamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0736972
• LogD (pH = 7.4): 2.475421
• Log P: 4.412576
• 摩尔折射率: 127.8706 cm^3
• 极化性: 48.926556 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7