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

• ChemBase编号: 642468
• 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)c1ccncc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)C(=O)c1ccncc1)CC1CC1
• InChI: InChI=1S/C21H31N3O2/c25-16-21(14-17-2-3-17)8-1-11-24(15-21)19-6-12-23(13-7-19)20(26)18-4-9-22-10-5-18/h4-5,9-10,17,19,25H,1-3,6-8,11-16H2
• InChIKey: VXJUMLZHEZCVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1'-isonicotinoyl-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): -2.2778125
• LogD (pH = 7.4): -0.97613215
• Log P: 1.1053711
• 摩尔折射率: 102.9588 cm^3
• 极化性: 39.845295 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: 1.0
• LOG S: -2.66
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5