4-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 634975
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-18(15-6-3-2-4-7-15)9-5-11-21(13-18)17(22)14-8-10-20-16(19)12-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H2,19,20)
• InChIKey: XWFHPYWNWVGBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: 4-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridin-2-amine
• 别名: 4-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4249666
• LogD (pH = 7.4): 2.5444646
• Log P: 2.5462413
• 摩尔折射率: 88.8935 cm^3
• 极化性: 33.318207 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.67
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2