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

• ChemBase编号: 572094
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H39N3O/c1-20-8-4-5-9-22(20)14-17-26-15-12-21(13-16-26)18-27(23-10-6-7-11-23)24(28)19-25(2)3/h4-5,8-9,21,23H,6-7,10-19H2,1-3H3
• InChIKey: XSJMHIYPLNDICQ-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)acetamide
• IUPAC传统名: N-cyclopentyl-2-(dimethylamino)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)acetamide
• 别名: N~1~-cyclopentyl-N~2~,N~2~-dimethyl-N~1~-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)glycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6324035
• LogD (pH = 7.4): 1.443245
• Log P: 3.6772268
• 摩尔折射率: 118.7794 cm^3
• 极化性: 46.15607 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: 4.3
• LOG S: -2.52
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7