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

• ChemBase编号: 599155
• 分子式: C33H40ClFN4O2
• 平均质量: 579.1477032
• 单一同位素质量: 578.28238244
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(Cl)ccc2)CCC(=O)NCc2c(F)cccc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCc1ccccc1F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H40ClFN4O2/c1-41-32-12-5-4-11-31(32)39-19-17-38(18-20-39)30-15-16-37(23-25-7-6-9-28(34)21-25)24-27(30)13-14-33(40)36-22-26-8-2-3-10-29(26)35/h2-12,21,27,30H,13-20,22-24H2,1H3,(H,36,40)/t27-,30+/m0/s1
• InChIKey: ZPIGOKISZITWOL-BHBYDHKZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.781708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4764456
• LogD (pH = 7.4): 4.009404
• Log P: 5.4581895
• 摩尔折射率: 164.7001 cm^3
• 极化性: 63.26829 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.21
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9