(3R,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 703304
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCC(C)C)C[C@@H](C1)CN1CCCC1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@@H](CN(C1)Cc1nccn1C)CN1CCCC1)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)11-22-20(26)18-10-17(12-24-7-4-5-8-24)13-25(14-18)15-19-21-6-9-23(19)3/h6,9,16-18H,4-5,7-8,10-15H2,1-3H3,(H,22,26)/t17-,18-/m1/s1
• InChIKey: ZBCAVXWYRBQXSB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-methylpropyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-N-isobutyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(1-pyrrolidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.952424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1856334
• LogD (pH = 7.4): -1.3038695
• Log P: 1.0674647
• 摩尔折射率: 106.0395 cm^3
• 极化性: 41.170296 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.51
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6