N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 368000
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(C(=O)NCC(c2ncccc2)N(C)C)(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: CN(C(c1ccccn1)CNC(=O)C1(CCNCC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-17-7-9-18(10-8-17)28-22(11-14-23-15-12-22)21(27)25-16-20(26(2)3)19-6-4-5-13-24-19/h4-10,13,20,23H,11-12,14-16H2,1-3H3,(H,25,27)
• InChIKey: ZSLCMBYQTLPWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(pyridin-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-pyridin-2-ylethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.035569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5423179
• LogD (pH = 7.4): -0.349363
• Log P: 1.9144914
• 摩尔折射率: 110.26 cm^3
• 极化性: 43.413334 Å^3
• 极化表面积: 66.49 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.07
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7