N-cyclopropyl-1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 382912
• 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(c(cc3)F)OC)CC2)CCC1)NC1CC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H32FN3O2/c1-28-21-13-16(4-7-20(21)23)14-25-11-8-19(9-12-25)26-10-2-3-17(15-26)22(27)24-18-5-6-18/h4,7,13,17-19H,2-3,5-6,8-12,14-15H2,1H3,(H,24,27)
• InChIKey: MBTBRPCXXGJZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(4-fluoro-3-methoxybenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.885508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2080026
• LogD (pH = 7.4): -0.59014344
• Log P: 2.0377955
• 摩尔折射率: 108.8894 cm^3
• 极化性: 42.198765 Å^3
• 极化表面积: 44.81 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: 1.9
• LOG S: -3.66
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6