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

• ChemBase编号: 845722
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C1(C(=O)N(CCC(=O)NC)C)CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: CNC(=O)CCN(C(=O)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C24H38N4O2/c1-25-23(29)13-15-26(2)24(30)21-9-6-14-28(19-21)22-11-17-27(18-12-22)16-10-20-7-4-3-5-8-20/h3-5,7-8,21-22H,6,9-19H2,1-2H3,(H,25,29)
• InChIKey: LMNIEXAHJAFSRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.889382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2054796
• LogD (pH = 7.4): -1.8461927
• Log P: 1.231267
• 摩尔折射率: 122.1532 cm^3
• 极化性: 47.414722 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.48
• LOG S: -3.49
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8