3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 472438
• 分子式: C29H38ClFN4O2
• 平均质量: 529.0890232
• 单一同位素质量: 528.26673238
• SMILES: N1([C@H]2[C@H](CN(Cc3c(Cl)cccc3)CC2)CCC(=O)N2CCOCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1Cl
• InChI: InChI=1S/C29H38ClFN4O2/c30-25-6-2-1-5-23(25)21-32-12-11-27(24(22-32)9-10-29(36)35-17-19-37-20-18-35)33-13-15-34(16-14-33)28-8-4-3-7-26(28)31/h1-8,24,27H,9-22H2/t24-,27+/m0/s1
• InChIKey: UEJQIAREZQNQFT-RPLLCQBOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{(3S*,4R*)-1-(2-chlorobenzyl)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12764278
• LogD (pH = 7.4): 2.6094575
• Log P: 3.8965633
• 摩尔折射率: 147.5955 cm^3
• 极化性: 56.662548 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.82
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7