3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-(2-methylpropyl)propanamide

• ChemBase编号: 538997
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cnccc1)N(C)C)CCC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccnc1)C
• InChI: InChI=1S/C20H34N4O/c1-16(2)12-22-20(25)8-7-18-15-24(11-9-19(18)23(3)4)14-17-6-5-10-21-13-17/h5-6,10,13,16,18-19H,7-9,11-12,14-15H2,1-4H3,(H,22,25)/t18-,19+/m0/s1
• InChIKey: HFKQQKYPVALTJU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-(2-methylpropyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-(2-methylpropyl)propanamide
• 别名: 3-[(3S*,4R*)-4-(dimethylamino)-1-(3-pyridinylmethyl)-3-piperidinyl]-N-isobutylpropanamide

理论计算性质

JChem

• Acid pKa: 15.992961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1479914
• LogD (pH = 7.4): -1.2241682
• Log P: 1.433032
• 摩尔折射率: 103.6418 cm^3
• 极化性: 40.592514 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.41
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6