2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 409521
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H31N5O3/c22-19(27)18-4-1-7-23-20(18)24-9-5-17(6-10-24)26-8-2-3-16(15-26)21(28)25-11-13-29-14-12-25/h1,4,7,16-17H,2-3,5-6,8-15H2,(H2,22,27)
• InChIKey: ZPJNOMPCBXSSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.748255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4851203
• LogD (pH = 7.4): -2.0773993
• Log P: -0.01355163
• 摩尔折射率: 112.0907 cm^3
• 极化性: 42.29963 Å^3
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.48
• 极化表面积: 92.0 Å^2
• 可自由旋转的化学键: 4