1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 778939
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: N1(C2CCN(Cc3cc(F)ccc3)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H31FN4O/c25-22-5-1-3-19(15-22)18-28-11-8-23(9-12-28)29-13-6-21(7-14-29)24(30)27-17-20-4-2-10-26-16-20/h1-5,10,15-16,21,23H,6-9,11-14,17-18H2,(H,27,30)
• InChIKey: HZKFIBUKKRYWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3-fluorobenzyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4608195
• LogD (pH = 7.4): -0.40308058
• Log P: 2.0807955
• 摩尔折射率: 117.8247 cm^3
• 极化性: 45.411083 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.14
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6