3-[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 581576
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C24H37N3O2/c1-18-14-19(2)16-21(15-18)24(29)27-11-5-6-20(17-27)7-8-23(28)26(4)22-9-12-25(3)13-10-22/h14-16,20,22H,5-13,17H2,1-4H3
• InChIKey: PSNGLWTZCTUSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-[1-(3,5-dimethylbenzoyl)-3-piperidinyl]-N-methyl-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): -0.17140014
• LogD (pH = 7.4): 1.5691587
• Log P: 2.7495313
• 摩尔折射率: 119.5599 cm^3
• 极化性: 45.590553 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.09
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5