N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 496624
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: c1(noc2c1CCCC2)C(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C23H30FN3O2/c1-26(23(28)22-20-7-2-3-8-21(20)29-25-22)16-18-10-13-27(14-11-18)12-9-17-5-4-6-19(24)15-17/h4-6,15,18H,2-3,7-14,16H2,1H3
• InChIKey: LRBROABRIJMDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9520434
• LogD (pH = 7.4): 2.6903932
• Log P: 3.8812249
• 摩尔折射率: 113.3666 cm^3
• 极化性: 42.195663 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.96
• LOG S: -4.55
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6