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

• ChemBase编号: 767128
• 分子式: C27H32FN3O
• 平均质量: 433.5608832
• 单一同位素质量: 433.25294088
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc2c(cc1)cccc2)N(C)C)CCC(=O)Nc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H32FN3O/c1-30(2)26-15-16-31(18-20-7-8-21-5-3-4-6-22(21)17-20)19-23(26)9-14-27(32)29-25-12-10-24(28)11-13-25/h3-8,10-13,17,23,26H,9,14-16,18-19H2,1-2H3,(H,29,32)/t23-,26+/m0/s1
• InChIKey: VZWZAIFQLGCGNI-JYFHCDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.69927055
• LogD (pH = 7.4): 1.6478808
• Log P: 4.5561485
• 摩尔折射率: 130.2795 cm^3
• 极化性: 50.889324 Å^3
• 极化表面积: 35.58 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: 4.42
• LOG S: -4.69
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6