N-methyl-3-{1-[2-(2-methylphenyl)acetyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 778863
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C24H37N3O2/c1-19-7-4-5-9-21(19)17-24(29)27-14-6-8-20(18-27)10-11-23(28)26(3)22-12-15-25(2)16-13-22/h4-5,7,9,20,22H,6,8,10-18H2,1-3H3
• InChIKey: IZWZXNMVZNDXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[2-(2-methylphenyl)acetyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-{1-[2-(2-methylphenyl)acetyl]piperidin-3-yl}-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-{1-[(2-methylphenyl)acetyl]-3-piperidinyl}-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.704656
• LogD (pH = 7.4): 1.0359026
• Log P: 2.2162752
• 摩尔折射率: 118.5701 cm^3
• 极化性: 45.88683 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -2.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6