3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide

• ChemBase编号: 393059
• 分子式: C30H40ClFN4O
• 平均质量: 527.1162032
• 单一同位素质量: 526.28746782
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccc(Cl)cc2)CCC(=O)NC2CCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C30H40ClFN4O/c31-25-12-9-23(10-13-25)21-34-16-15-28(24(22-34)11-14-30(37)33-26-5-1-2-6-26)35-17-19-36(20-18-35)29-8-4-3-7-27(29)32/h3-4,7-10,12-13,24,26,28H,1-2,5-6,11,14-22H2,(H,33,37)/t24-,28+/m0/s1
• InChIKey: KMAHMXCXAXIGGA-RBJSKKJNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
• 别名: 3-{(3S*,4R*)-1-(4-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 15.7720175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4649261
• LogD (pH = 7.4): 3.950333
• Log P: 5.2460895
• 摩尔折射率: 150.0375 cm^3
• 极化性: 57.796818 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.54
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8