4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-1-[(2R)-pyrrolidin-2-ylmethyl]piperidine

• ChemBase编号: 844335
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1n(cc(n1)CC1CCCCC1)C1CCN(CC1)C[C@@H]1NCCC1
• Canonical SMILES: C1CCC(CC1)Cc1nnn(c1)C1CCN(CC1)C[C@H]1CCCN1
• InChI: InChI=1S/C19H33N5/c1-2-5-16(6-3-1)13-18-15-24(22-21-18)19-8-11-23(12-9-19)14-17-7-4-10-20-17/h15-17,19-20H,1-14H2/t17-/m1/s1
• InChIKey: BKQJYZQAKHRWOY-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-1-[(2R)-pyrrolidin-2-ylmethyl]piperidine
• IUPAC传统名: 4-[4-(cyclohexylmethyl)-1,2,3-triazol-1-yl]-1-[(2R)-pyrrolidin-2-ylmethyl]piperidine
• 别名: 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-1-[(2R*)-2-pyrrolidinylmethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9365252
• LogD (pH = 7.4): -0.57004327
• Log P: 2.5816712
• 摩尔折射率: 109.0739 cm^3
• 极化性: 38.27744 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.62
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5