N-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 345498
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(N1CCC(Nc2ncccn2)CC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C22H29N5O/c28-21(19-4-1-3-18(16-19)15-17-5-11-23-12-6-17)27-13-7-20(8-14-27)26-22-24-9-2-10-25-22/h1-4,9-10,16-17,20,23H,5-8,11-15H2,(H,24,25,26)
• InChIKey: CWIHMTAPKHUOKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-{1-[3-(4-piperidinylmethyl)benzoyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3760014
• LogD (pH = 7.4): -0.91588914
• Log P: 1.858808
• 摩尔折射率: 113.2769 cm^3
• 极化性: 42.352455 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 1.63
• LOG S: -3.36
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5