2-methyl-2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide

• ChemBase编号: 752246
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)NC(C(=O)N)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NC(C(=O)N)(C)C
• InChI: InChI=1S/C23H36N4O2/c1-23(2,22(24)29)25-21(28)19-9-6-13-27(17-19)20-11-15-26(16-12-20)14-10-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3,(H2,24,29)(H,25,28)
• InChIKey: LEAOUPCBKUXDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• IUPAC传统名: 2-methyl-2-({1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• 别名: N-(2-amino-1,1-dimethyl-2-oxoethyl)-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.834188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8609724
• LogD (pH = 7.4): -1.410842
• Log P: 1.5484324
• 摩尔折射率: 116.8676 cm^3
• 极化性: 45.571865 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.84
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7