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

• ChemBase编号: 480763
• 分子式: C32H45FN4O3
• 平均质量: 552.7231032
• 单一同位素质量: 552.34756954
• SMILES: N1([C@H]2[C@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC(=O)NC2CCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]([C@H](C1)CCC(=O)NC1CCCC1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C32H45FN4O3/c1-39-30-13-7-8-25(32(30)40-2)23-35-17-16-28(24(22-35)14-15-31(38)34-26-9-3-4-10-26)36-18-20-37(21-19-36)29-12-6-5-11-27(29)33/h5-8,11-13,24,26,28H,3-4,9-10,14-23H2,1-2H3,(H,34,38)/t24-,28+/m0/s1
• InChIKey: JLDUDUGYYHERJG-RBJSKKJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.553288
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47608477
• LogD (pH = 7.4): 3.0005813
• Log P: 4.326702
• 摩尔折射率: 158.1591 cm^3
• 极化性: 60.97324 Å^3
• 极化表面积: 57.28 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.53
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8