N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 418549
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)CC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C22H34N4O3/c1-24(2)22(28)26-12-9-18(10-13-26)21(27)23-19-7-5-11-25(16-19)15-17-6-4-8-20(14-17)29-3/h4,6,8,14,18-19H,5,7,9-13,15-16H2,1-3H3,(H,23,27)
• InChIKey: JJXRONPRVVZXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-[1-(3-methoxybenzyl)-3-piperidinyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.620723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1110477
• LogD (pH = 7.4): 0.59470934
• Log P: 1.0717254
• 摩尔折射率: 114.1363 cm^3
• 极化性: 44.0927 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.94
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4