[3-(cyclopropylmethyl)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol

• ChemBase编号: 770832
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC(N2CC(CC3CC3)(CO)CCC2)CC1)c1ncccc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)c1ccccn1)CC1CC1
• InChI: InChI=1S/C21H31N3O2/c25-16-21(14-17-5-6-17)9-3-11-24(15-21)18-7-12-23(13-8-18)20(26)19-4-1-2-10-22-19/h1-2,4,10,17-18,25H,3,5-9,11-16H2
• InChIKey: MHPJSNVFZIIMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[1-(pyridine-2-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1'-(2-pyridinylcarbonyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0707855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8806146
• LogD (pH = 7.4): -0.55719954
• Log P: 1.4912214
• 摩尔折射率: 102.5868 cm^3
• 极化性: 39.850903 Å^3
• 极化表面积: 56.67 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: 1.37
• LOG S: -2.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5