N-cyclopropyl-1-{1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 548352
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(c(OC)ccc3)F)CC2)CCC1)NC1CC1
• Canonical SMILES: COc1cccc(c1F)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H32FN3O2/c1-28-20-6-2-4-16(21(20)23)14-25-12-9-19(10-13-25)26-11-3-5-17(15-26)22(27)24-18-7-8-18/h2,4,6,17-19H,3,5,7-15H2,1H3,(H,24,27)
• InChIKey: SPARLBVLOUDFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-fluoro-3-methoxybenzyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.817233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0654545
• LogD (pH = 7.4): -0.5336973
• Log P: 2.0377955
• 摩尔折射率: 108.8894 cm^3
• 极化性: 42.198616 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