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

• ChemBase编号: 427870
• 分子式: C23H36FN3O
• 平均质量: 389.5498432
• 单一同位素质量: 389.28424101
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)C1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H36FN3O/c1-3-27(23(28)21-10-13-25(2)14-11-21)18-20-7-5-12-26(17-20)15-9-19-6-4-8-22(24)16-19/h4,6,8,16,20-21H,3,5,7,9-15,17-18H2,1-2H3
• InChIKey: HPDCKAMYYZXVNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1111882
• LogD (pH = 7.4): 0.2916086
• Log P: 2.9452975
• 摩尔折射率: 114.4885 cm^3
• 极化性: 44.010883 Å^3
• 极化表面积: 26.79 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: 2.36
• LOG S: -2.61
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6