3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide

• ChemBase编号: 465856
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cnccc1)N(C)C)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccnc1)C
• InChI: InChI=1S/C21H37N5O/c1-24(2)13-6-12-23-21(27)9-8-19-17-26(14-10-20(19)25(3)4)16-18-7-5-11-22-15-18/h5,7,11,15,19-20H,6,8-10,12-14,16-17H2,1-4H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: MESQIVCBKTWWFY-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-4-(dimethylamino)-1-(pyridin-3-ylmethyl)piperidin-3-yl]-N-[3-(dimethylamino)propyl]propanamide
• 别名: N-[3-(dimethylamino)propyl]-3-[(3S*,4R*)-4-(dimethylamino)-1-(3-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.026693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.6375427
• LogD (pH = 7.4): -4.282521
• Log P: 0.26733312
• 摩尔折射率: 112.7821 cm^3
• 极化性: 43.96141 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -0.14
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8