4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide

• ChemBase编号: 476718
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1n(cc(n1)COC)C1CCN(C(=O)N[C@@H]2[C@H](C2)c2ccccc2)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C(=O)N[C@H]1C[C@@H]1c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-26-13-15-12-24(22-21-15)16-7-9-23(10-8-16)19(25)20-18-11-17(18)14-5-3-2-4-6-14/h2-6,12,16-18H,7-11,13H2,1H3,(H,20,25)/t17-,18+/m1/s1
• InChIKey: QCNVNSBHSSDPDU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide
• 别名: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-N-[(1S*,2R*)-2-phenylcyclopropyl]-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0856498
• LogD (pH = 7.4): 1.0856509
• Log P: 1.085651
• 摩尔折射率: 109.4368 cm^3
• 极化性: 37.699074 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.827433
• 质子受体: 4