N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(4-propyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

• ChemBase编号: 685091
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCN(CCC1)CCC
• Canonical SMILES: CCCN1CCCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C22H37N5O/c1-3-12-26-14-6-15-27(17-16-26)21-9-8-19(18-24-21)22(28)23-11-10-20-7-4-5-13-25(20)2/h8-9,18,20H,3-7,10-17H2,1-2H3,(H,23,28)
• InChIKey: SOQMIBLMTFINEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6129265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1825895
• LogD (pH = 7.4): -1.0901062
• Log P: 2.3075383
• 摩尔折射率: 117.5031 cm^3
• 极化性: 44.464417 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: 3.32
• LOG S: -3.73
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5