6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 556442
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCN(CC2CC2)CC1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C22H35N5O/c1-25-11-3-2-4-20(25)9-10-23-22(28)19-7-8-21(24-16-19)27-14-12-26(13-15-27)17-18-5-6-18/h7-8,16,18,20H,2-6,9-15,17H2,1H3,(H,23,28)
• InChIKey: IYRIETIFPVQKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-[4-(cyclopropylmethyl)-1-piperazinyl]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7225177
• LogD (pH = 7.4): -0.4531908
• Log P: 2.1488254
• 摩尔折射率: 115.3071 cm^3
• 极化性: 43.73398 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.75
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7