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

• ChemBase编号: 403245
• 分子式: C16H33N5O
• 平均质量: 311.46612
• 单一同位素质量: 311.2685107
• SMILES: [C@@H]1(C(=O)NCCN(C)C)C[C@H](CN2CCN(CC2)C)CNC1
• Canonical SMILES: CN(CCNC(=O)[C@H]1CNC[C@H](C1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C16H33N5O/c1-19(2)5-4-18-16(22)15-10-14(11-17-12-15)13-21-8-6-20(3)7-9-21/h14-15,17H,4-13H2,1-3H3,(H,18,22)/t14-,15+/m0/s1
• InChIKey: NKNBTHJGQJKOMX-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.027483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -9.620143
• LogD (pH = 7.4): -5.187605
• Log P: -1.0027653
• 摩尔折射率: 91.7377 cm^3
• 极化性: 36.057426 Å^3
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: 1.74
• 极化表面积: 50.85 Å^2
• 可自由旋转的化学键: 5