N-cyclopentyl-2-(dimethylamino)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide

• ChemBase编号: 625732
• 分子式: C25H41N3O
• 平均质量: 399.61254
• 单一同位素质量: 399.32496295
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)C(N(C)C)C
• Canonical SMILES: CN(C(C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C25H41N3O/c1-20-9-5-6-10-23(20)15-18-27-16-13-22(14-17-27)19-28(24-11-7-8-12-24)25(29)21(2)26(3)4/h5-6,9-10,21-22,24H,7-8,11-19H2,1-4H3
• InChIKey: YENVNKJPJFHWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(dimethylamino)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• IUPAC传统名: N-cyclopentyl-2-(dimethylamino)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)propanamide
• 别名: N~1~-cyclopentyl-N~2~,N~2~-dimethyl-N~1~-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)alaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3546777
• LogD (pH = 7.4): 1.8159621
• Log P: 4.2459908
• 摩尔折射率: 123.2733 cm^3
• 极化性: 48.001625 Å^3
• 极化表面积: 26.79 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: 4.36
• LOG S: -5.84
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8