3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 856444
• 分子式: C31H38FN5O
• 平均质量: 515.6647232
• 单一同位素质量: 515.30603908
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCc2ccncc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NCc1ccncc1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C31H38FN5O/c32-28-8-4-5-9-30(28)37-20-18-36(19-21-37)29-14-17-35(23-26-6-2-1-3-7-26)24-27(29)10-11-31(38)34-22-25-12-15-33-16-13-25/h1-9,12-13,15-16,27,29H,10-11,14,17-24H2,(H,34,38)/t27-,29+/m0/s1
• InChIKey: HJXRXYPEBGGQMU-LMSSTIIKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.499038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5978799
• LogD (pH = 7.4): 1.9468918
• Log P: 3.7941437
• 摩尔折射率: 151.2752 cm^3
• 极化性: 57.994064 Å^3
• 极化表面积: 51.71 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.58
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9