2-amino-3-cyclopentyl-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 613125
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C(CC1CCCC1)N
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(CC1CCCC1)N
• InChI: InChI=1S/C19H29N3O2/c1-14-6-7-17(21-13-14)19(24)8-10-22(11-9-19)18(23)16(20)12-15-4-2-3-5-15/h6-7,13,15-16,24H,2-5,8-12,20H2,1H3
• InChIKey: CZLVAGIPCRSIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-cyclopentyl-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-amino-3-cyclopentyl-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-(3-cyclopentylalanyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4044534
• LogD (pH = 7.4): 0.3277802
• Log P: 1.3891205
• 摩尔折射率: 93.9251 cm^3
• 极化性: 37.025948 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.98
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4