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

• ChemBase编号: 357197
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C(=O)(CCn1nccc1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CCn1cccn1
• InChI: InChI=1S/C22H32N4O/c1-19-7-3-4-9-21(19)10-15-25-13-5-8-20(18-25)17-24(2)22(27)11-16-26-14-6-12-23-26/h3-4,6-7,9,12,14,20H,5,8,10-11,13,15-18H2,1-2H3
• InChIKey: IPPXCVFSHAUYMA-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)propanamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyrazol-1-yl)propanamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.533143
• LogD (pH = 7.4): 0.8554206
• Log P: 2.8120308
• 摩尔折射率: 121.9401 cm^3
• 极化性: 42.530506 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8