2-chloro-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 841104
• 分子式: C22H27ClFN3O
• 平均质量: 403.9206832
• 单一同位素质量: 403.1826684
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1cc(ncc1)Cl
• Canonical SMILES: CCN(C(=O)c1ccnc(c1)Cl)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H27ClFN3O/c1-2-27(22(28)19-8-10-25-21(23)14-19)16-18-6-4-11-26(15-18)12-9-17-5-3-7-20(24)13-17/h3,5,7-8,10,13-14,18H,2,4,6,9,11-12,15-16H2,1H3
• InChIKey: RFVMNANEWSIVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: 2-chloro-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9752085
• LogD (pH = 7.4): 2.7093134
• Log P: 3.9193954
• 摩尔折射率: 113.1419 cm^3
• 极化性: 42.587227 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6