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

• ChemBase编号: 763331
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCc1ncccc1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CCc1ccccn1
• InChI: InChI=1S/C24H33N3O/c1-20-8-3-4-10-22(20)14-17-27-16-7-9-21(19-27)18-26(2)24(28)13-12-23-11-5-6-15-25-23/h3-6,8,10-11,15,21H,7,9,12-14,16-19H2,1-2H3
• InChIKey: RRQRRSWAZPWLBJ-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-(pyridin-2-yl)propanamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-3-(pyridin-2-yl)propanamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.016536849
• LogD (pH = 7.4): 1.4505116
• Log P: 3.407735
• 摩尔折射率: 115.5806 cm^3
• 极化性: 44.84379 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.98
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8