(3R,5R)-N-[2-(dimethylamino)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 825512
• 分子式: C21H39N7O
• 平均质量: 405.58066
• 单一同位素质量: 405.3216089
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCCN(C)C)C[C@@H](C1)CN1CCN(CC1)C
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](CN2CCN(CC2)C)CN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C21H39N7O/c1-24(2)7-5-23-21(29)19-13-18(14-27-11-9-25(3)10-12-27)15-28(16-19)17-20-22-6-8-26(20)4/h6,8,18-19H,5,7,9-17H2,1-4H3,(H,23,29)/t18-,19-/m1/s1
• InChIKey: VQWNXEIYPWLQIQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(dimethylamino)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(dimethylamino)ethyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide
• 别名: (3R,5R)-N-[2-(dimethylamino)ethyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(4-methyl-1-piperazinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.807022
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -8.304858
• LogD (pH = 7.4): -3.3121855
• Log P: -0.7168718
• 摩尔折射率: 118.8235 cm^3
• 极化性: 46.06596 Å^3
• 极化表面积: 59.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.13
• LOG S: 1.37
• 极化表面积: 59.88 Å^2
• 可自由旋转的化学键: 7