3-(dimethylamino)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase编号: 607443
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(N(C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H32N4O/c1-22(2)19-8-4-6-16(14-19)20(25)21-17-7-5-11-24(15-17)18-9-12-23(3)13-10-18/h4,6,8,14,17-18H,5,7,9-13,15H2,1-3H3,(H,21,25)
• InChIKey: OZTPAOBDCZYZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 3-(dimethylamino)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: 3-(dimethylamino)-N-(1'-methyl-1,4'-bipiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.184884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0974383
• LogD (pH = 7.4): -0.42513
• Log P: 1.6666212
• 摩尔折射率: 105.1431 cm^3
• 极化性: 39.84054 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.03
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3