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

• ChemBase编号: 423461
• 分子式: C32H47FN4O4
• 平均质量: 570.7383832
• 单一同位素质量: 570.35813422
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC(=O)NCCCOCC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCOCCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C32H47FN4O4/c1-4-41-22-8-16-34-31(38)14-13-25-23-35(24-26-9-7-12-30(39-2)32(26)40-3)17-15-28(25)36-18-20-37(21-19-36)29-11-6-5-10-27(29)33/h5-7,9-12,25,28H,4,8,13-24H2,1-3H3,(H,34,38)/t25-,28+/m0/s1
• InChIKey: CFXHXLKRZCGJIT-LBNVMWSVSA-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]-N-(3-ethoxypropyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(3-ethoxypropyl)propanamide
• 别名: 3-{(3S*,4R*)-1-(2,3-dimethoxybenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(3-ethoxypropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.667283
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5088247
• LogD (pH = 7.4): 2.0156715
• Log P: 3.3417926
• 摩尔折射率: 162.4034 cm^3
• 极化性: 62.399017 Å^3
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.02
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 10