1-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 514673
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H38N4O2/c1-19-6-3-4-8-21(19)9-13-27-12-5-7-20(17-27)16-26(2)23(29)18-28-14-10-22(11-15-28)24(25)30/h3-4,6,8,20,22H,5,7,9-18H2,1-2H3,(H2,25,30)
• InChIKey: DCAQWVJGDXHGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.319801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8265457
• LogD (pH = 7.4): -0.75498706
• Log P: 1.6302496
• 摩尔折射率: 122.4715 cm^3
• 极化性: 47.336708 Å^3
• 极化表面积: 69.88 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: 1.7
• LOG S: -1.4
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 8