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

• ChemBase编号: 329398
• 分子式: C29H40FN5O
• 平均质量: 493.6592032
• 单一同位素质量: 493.32168915
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC(=O)NC2CCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C29H40FN5O/c30-26-7-3-4-8-28(26)35-19-17-34(18-20-35)27-13-16-33(21-23-11-14-31-15-12-23)22-24(27)9-10-29(36)32-25-5-1-2-6-25/h3-4,7-8,11-12,14-15,24-25,27H,1-2,5-6,9-10,13,16-22H2,(H,32,36)/t24-,27+/m0/s1
• InChIKey: BJAZZBKQGCYRJI-RPLLCQBOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.675415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56150496
• LogD (pH = 7.4): 1.9705626
• Log P: 3.4243724
• 摩尔折射率: 143.0758 cm^3
• 极化性: 55.03563 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.49
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8