3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 862603
• 分子式: C29H38ClFN4O
• 平均质量: 513.0896232
• 单一同位素质量: 512.27181776
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCCC3)CCN(C2)Cc2cc(Cl)ccc2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C29H38ClFN4O/c30-25-5-3-4-23(20-25)21-32-15-12-28(34-13-1-2-14-34)24(22-32)6-11-29(36)35-18-16-33(17-19-35)27-9-7-26(31)8-10-27/h3-5,7-10,20,24,28H,1-2,6,11-19,21-22H2/t24-,28+/m0/s1
• InChIKey: ZRERYYXJMIYTMO-RBJSKKJNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]propanoyl}-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.033288788
• LogD (pH = 7.4): 1.7561212
• Log P: 4.520861
• 摩尔折射率: 146.062 cm^3
• 极化性: 55.955437 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: 3.57
• LOG S: -5.46
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 7