2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-methylpyridine-4-carboxamide

• ChemBase编号: 477889
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(c2cc(C(=O)NC)ccn2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C17H25N3O2/c1-18-16(22)14-5-7-19-15(9-14)20-8-2-6-17(11-20,12-21)10-13-3-4-13/h5,7,9,13,21H,2-4,6,8,10-12H2,1H3,(H,18,22)
• InChIKey: VBAVNXMILGDXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-methylpyridine-4-carboxamide
• 别名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.162743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4957418
• LogD (pH = 7.4): 1.5565529
• Log P: 1.5573903
• 摩尔折射率: 87.3531 cm^3
• 极化性: 32.82798 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.06
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5