3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 365570
• 分子式: C31H43FN4O3S
• 平均质量: 570.7615232
• 单一同位素质量: 570.30399048
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC(=O)N2CCSCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@H](C1)CCC(=O)N1CCSCC1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C31H43FN4O3S/c1-38-29-9-5-6-25(31(29)39-2)23-33-13-12-27(24(22-33)10-11-30(37)36-18-20-40-21-19-36)34-14-16-35(17-15-34)28-8-4-3-7-26(28)32/h3-9,24,27H,10-23H2,1-2H3/t24-,27+/m0/s1
• InChIKey: KBDRUDXUYDVTNE-RPLLCQBOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-(3-{(3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.29378211
• LogD (pH = 7.4): 2.230714
• Log P: 3.5568354
• 摩尔折射率: 162.0027 cm^3
• 极化性: 62.196865 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.81
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 7