N-cyclopropyl-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 532768
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC(C1)OCc1cccnc1)NC1CC1
• InChI: InChI=1S/C20H24N4O2/c25-20(23-17-5-6-17)16-7-9-22-19(11-16)24-10-2-4-18(13-24)26-14-15-3-1-8-21-12-15/h1,3,7-9,11-12,17-18H,2,4-6,10,13-14H2,(H,23,25)
• InChIKey: RGLXMGPXYUGMIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8057277
• LogD (pH = 7.4): 1.9217435
• Log P: 1.9233454
• 摩尔折射率: 100.5399 cm^3
• 极化性: 37.906044 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -0.89
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6