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

• ChemBase编号: 564397
• 分子式: C24H38FN3O
• 平均质量: 403.5764232
• 单一同位素质量: 403.29989107
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)C1CCN(CC1)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)CC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H38FN3O/c1-3-26-15-11-22(12-16-26)24(29)28(4-2)19-21-8-6-13-27(18-21)14-10-20-7-5-9-23(25)17-20/h5,7,9,17,21-22H,3-4,6,8,10-16,18-19H2,1-2H3
• InChIKey: XLWNDVDNCSQBDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8993459
• LogD (pH = 7.4): 0.39272386
• Log P: 3.3021054
• 摩尔折射率: 119.2371 cm^3
• 极化性: 45.853157 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.98
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6