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

• ChemBase编号: 348401
• 分子式: C31H45FN4O3
• 平均质量: 540.7124032
• 单一同位素质量: 540.34756954
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)NCc2cc(c(cc2)OC)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1cc(CNC(=O)CC[C@H]2CN(CC[C@H]2N2CCN(CC2)c2ccccc2F)CC(C)C)ccc1OC
• InChI: InChI=1S/C31H45FN4O3/c1-23(2)21-34-14-13-27(35-15-17-36(18-16-35)28-8-6-5-7-26(28)32)25(22-34)10-12-31(37)33-20-24-9-11-29(38-3)30(19-24)39-4/h5-9,11,19,23,25,27H,10,12-18,20-22H2,1-4H3,(H,33,37)/t25-,27+/m0/s1
• InChIKey: VSMZHLYQTZXPCW-AHKZPQOWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.629284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2462094
• LogD (pH = 7.4): 1.7275876
• Log P: 4.216304
• 摩尔折射率: 155.4901 cm^3
• 极化性: 59.859383 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.59
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8