3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 600452
• 分子式: C24H41N5O
• 平均质量: 415.61524
• 单一同位素质量: 415.33111096
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCN(C)C)CCN(CC1)C
• Canonical SMILES: CN(CCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)C)Cc1ccccc1)C
• InChI: InChI=1S/C24H41N5O/c1-26(2)14-12-25-24(30)10-9-22-20-28(19-21-7-5-4-6-8-21)13-11-23(22)29-17-15-27(3)16-18-29/h4-8,22-23H,9-20H2,1-3H3,(H,25,30)/t22-,23+/m0/s1
• InChIKey: BCSCIFKEIHLIFM-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.010666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.233559
• LogD (pH = 7.4): -2.2976913
• Log P: 1.2721654
• 摩尔折射率: 126.1237 cm^3
• 极化性: 49.357517 Å^3
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: 0.18
• 极化表面积: 42.06 Å^2
• 可自由旋转的化学键: 8