N-cyclopropyl-2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 578657
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(CO)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CO)CCCN(C1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H29N3O3/c1-25-11-3-8-19(14-23)7-2-10-22(13-19)17-12-15(6-9-20-17)18(24)21-16-4-5-16/h6,9,12,16,23H,2-5,7-8,10-11,13-14H2,1H3,(H,21,24)
• InChIKey: RPQXMNMALGTSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.326023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3462228
• LogD (pH = 7.4): 1.4052979
• Log P: 1.4061096
• 摩尔折射率: 98.4978 cm^3
• 极化性: 37.21291 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.67
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8