methyl 3-{4-[1-(1-cyclopropyl-N-methylformamido)-2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 352068
• 分子式: C27H30F2N2O4
• 平均质量: 484.5349064
• 单一同位素质量: 484.21736389
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1)C)C1CC1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)C1CC1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C27H30F2N2O4/c1-30(25(32)18-6-7-18)24(15-19-8-9-22(28)16-23(19)29)17-10-12-31(13-11-17)26(33)20-4-3-5-21(14-20)27(34)35-2/h3-5,8-9,14,16-18,24H,6-7,10-13,15H2,1-2H3
• InChIKey: DIWOETGRHXFXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[1-(1-cyclopropyl-N-methylformamido)-2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-{4-[1-(1-cyclopropyl-N-methylformamido)-2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}benzoate
• 别名: methyl 3-({4-[1-[(cyclopropylcarbonyl)(methyl)amino]-2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.127117
• LogD (pH = 7.4): 4.127118
• Log P: 4.127118
• 摩尔折射率: 128.3652 cm^3
• 极化性: 48.4182 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.91
• LOG S: -5.57
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7