methyl 3-{4-[1-(N-methyl-1-thiophen-3-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 522822
• 分子式: C28H30N2O4S
• 平均质量: 490.6138
• 单一同位素质量: 490.19262845
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H30N2O4S/c1-29(26(31)24-13-16-35-19-24)25(17-20-7-4-3-5-8-20)21-11-14-30(15-12-21)27(32)22-9-6-10-23(18-22)28(33)34-2/h3-10,13,16,18-19,21,25H,11-12,14-15,17H2,1-2H3
• InChIKey: PNZSKOOKKHGTQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[1-(N-methyl-1-thiophen-3-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-{4-[1-(N-methyl-1-thiophen-3-ylformamido)-2-phenylethyl]piperidine-1-carbonyl}benzoate
• 别名: methyl 3-[(4-{1-[methyl(3-thienylcarbonyl)amino]-2-phenylethyl}-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): 4.696534
• LogD (pH = 7.4): 4.696534
• Log P: 4.696534
• 摩尔折射率: 138.3095 cm^3
• 极化性: 52.273468 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: 3.46
• LOG S: -6.23
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7