2-{3-[4-(3-methylphenoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 510357
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H29N3O3/c1-15-4-2-6-18(12-15)26-17-7-10-23(11-8-17)20(25)16-5-3-9-22(13-16)14-19(21)24/h2,4,6,12,16-17H,3,5,7-11,13-14H2,1H3,(H2,21,24)
• InChIKey: VIKMCIDHUMZVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(3-methylphenoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(3-methylphenoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(3-methylphenoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.174011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1100075
• LogD (pH = 7.4): 0.5335059
• Log P: 0.8962704
• 摩尔折射率: 100.7638 cm^3
• 极化性: 39.200417 Å^3
• 极化表面积: 75.87 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: 1.88
• LOG S: -3.43
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5