3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 838338
• 分子式: C31H39FN4O
• 平均质量: 502.6659632
• 单一同位素质量: 502.31079011
• SMILES: N1(C(=O)CC[C@@H]2[C@@H](CCN(C2)Cc2cc3c(cc2)cccc3)N(C)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CN([C@@H]1CCN(C[C@@H]1CCC(=O)N1CCN(CC1)c1ccccc1F)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C31H39FN4O/c1-33(2)29-15-16-34(22-24-11-12-25-7-3-4-8-26(25)21-24)23-27(29)13-14-31(37)36-19-17-35(18-20-36)30-10-6-5-9-28(30)32/h3-12,21,27,29H,13-20,22-23H2,1-2H3/t27-,29+/m0/s1
• InChIKey: HFHWAAVQSANUOF-LMSSTIIKSA-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]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
• 别名: (3S*,4R*)-3-{3-[4-(2-fluorophenyl)-1-piperazinyl]-3-oxopropyl}-N,N-dimethyl-1-(2-naphthylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7549239
• LogD (pH = 7.4): 1.5922279
• Log P: 4.500496
• 摩尔折射率: 150.1664 cm^3
• 极化性: 58.67354 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.41
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6