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

• ChemBase编号: 623731
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC1CN(Cc2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C24H37N3O2/c1-19(28)22-8-4-6-21(16-22)18-27-13-5-7-20(17-27)9-10-24(29)26(3)23-11-14-25(2)15-12-23/h4,6,8,16,20,23H,5,7,9-15,17-18H2,1-3H3
• InChIKey: OFTUKLMGIIKLGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3708892
• LogD (pH = 7.4): 0.12029512
• Log P: 1.9237403
• 摩尔折射率: 119.5512 cm^3
• 极化性: 46.33677 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.69
• LOG S: -1.76
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7