N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide

• ChemBase编号: 615549
• 分子式: C32H44N4O3
• 平均质量: 532.71676
• 单一同位素质量: 532.34134129
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCCC1=CCCCC1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCCC1=CCCCC1)c1ccccc1OC
• InChI: InChI=1S/C32H44N4O3/c1-39-30-12-6-5-11-27(30)29-14-13-28(32(38)33-18-15-24-8-3-2-4-9-24)31(34-29)35-20-16-26(17-21-35)36-19-7-10-25(22-36)23-37/h5-6,8,11-14,25-26,37H,2-4,7,9-10,15-23H2,1H3,(H,33,38)
• InChIKey: HSQGFCUVWLYRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.215105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9564132
• LogD (pH = 7.4): 2.2952309
• Log P: 4.3301373
• 摩尔折射率: 159.0133 cm^3
• 极化性: 61.598793 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.17
• LOG S: -7.35
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 8