methyl 2-{4-[1-(N-methyl-1-pyridin-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 481425
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O4/c1-31(28(34)25-14-8-9-17-30-25)26(20-21-10-4-3-5-11-21)22-15-18-32(19-16-22)27(33)23-12-6-7-13-24(23)29(35)36-2/h3-14,17,22,26H,15-16,18-20H2,1-2H3
• InChIKey: WYLUGKMYUFIQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[1-(N-methyl-1-pyridin-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 2-{4-[1-(N-methyl-1-pyridin-2-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate
• 别名: methyl 2-[(4-{1-[methyl(2-pyridinylcarbonyl)amino]-2-phenylethyl}-1-piperidinyl)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0842543
• LogD (pH = 7.4): 4.08427
• Log P: 4.08427
• 摩尔折射率: 138.6748 cm^3
• 极化性: 52.71457 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.38
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7