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

• ChemBase编号: 344030
• 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)NCc2cc(F)ccc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCc1cccc(c1)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C33H40ClFN4O2/c1-41-32-11-3-2-10-31(32)39-18-16-38(17-19-39)30-14-15-37(23-26-7-4-8-28(34)20-26)24-27(30)12-13-33(40)36-22-25-6-5-9-29(35)21-25/h2-11,20-21,27,30H,12-19,22-24H2,1H3,(H,36,40)/t27-,30+/m0/s1
• InChIKey: YCBXYLXFEVWMGD-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-[(3-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-[(3-fluorophenyl)methyl]propanamide
• 别名: 3-{(3S*,4R*)-1-(3-chlorobenzyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(3-fluorobenzyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.009404
• Log P: 5.4581895
• 摩尔折射率: 164.7001 cm^3
• 极化性: 63.268425 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
• Acid pKa: 14.785545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4764456

Provided by Chembridge

• Log P: 4.76
• LOG S: -6.35
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 1