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

• ChemBase编号: 823510
• 分子式: C23H35FN4O2
• 平均质量: 418.5480032
• 单一同位素质量: 418.2744046
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C23H35FN4O2/c1-26(22(29)17-28-13-9-20(10-14-28)23(25)30)15-19-3-2-11-27(16-19)12-8-18-4-6-21(24)7-5-18/h4-7,19-20H,2-3,8-17H2,1H3,(H2,25,30)
• InChIKey: CXDNFOHIHMOUEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.319801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.062391
• LogD (pH = 7.4): -0.79464316
• Log P: 1.2595302
• 摩尔折射率: 117.6467 cm^3
• 极化性: 45.231144 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.43
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 8