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

• ChemBase编号: 789413
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)[C@H](N)C
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)[C@H](N)C
• InChI: InChI=1S/C23H37N3O/c1-18-7-3-4-8-21(18)13-16-25-14-11-20(12-15-25)17-26(23(27)19(2)24)22-9-5-6-10-22/h3-4,7-8,19-20,22H,5-6,9-17,24H2,1-2H3/t19-/m1/s1
• InChIKey: WPWQZCGOWJMJPS-LJQANCHMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5392556
• LogD (pH = 7.4): 0.52931964
• Log P: 3.4303627
• 摩尔折射率: 113.204 cm^3
• 极化性: 44.310635 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.01
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 7