4-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine

• ChemBase编号: 467614
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: C(=O)(C1CN(C2CCN(Cc3cc(F)ccc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H32FN3O2/c23-20-5-1-3-18(15-20)16-24-9-6-21(7-10-24)26-8-2-4-19(17-26)22(27)25-11-13-28-14-12-25/h1,3,5,15,19,21H,2,4,6-14,16-17H2
• InChIKey: MFKTWXDHKYIULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• IUPAC传统名: 4-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}piperidine-3-carbonyl)morpholine
• 别名: 1'-(3-fluorobenzyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7834833
• LogD (pH = 7.4): -0.941178
• Log P: 1.7350779
• 摩尔折射率: 109.1862 cm^3
• 极化性: 42.215004 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.08
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4