N-(pyridin-3-ylmethyl)-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 539845
• 分子式: C24H29F3N4O
• 平均质量: 446.5084696
• 单一同位素质量: 446.22934623
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1c(F)ccc(c1F)F)NCc1cccnc1
• InChI: InChI=1S/C24H29F3N4O/c25-21-3-4-22(26)23(27)20(21)16-30-10-7-19(8-11-30)31-12-5-18(6-13-31)24(32)29-15-17-2-1-9-28-14-17/h1-4,9,14,18-19H,5-8,10-13,15-16H2,(H,29,32)
• InChIKey: NAKIUFXQPLIDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(3-pyridinylmethyl)-1'-(2,3,6-trifluorobenzyl)-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): -1.2462603
• LogD (pH = 7.4): 0.036999486
• Log P: 2.3661993
• 摩尔折射率: 118.2575 cm^3
• 极化性: 44.79089 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: 1.63
• LOG S: -3.56
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6