N-methyl-N-(1-methylpiperidin-4-yl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase编号: 377775
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(N(C2CCN(CC2)C)C)cc1
• Canonical SMILES: CN1CCC(CC1)N(c1ccc(cn1)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H34N4O/c1-27-16-13-23(14-17-27)28(2)24-11-10-22(19-26-24)25(30)29-15-6-9-21(12-18-29)20-7-4-3-5-8-20/h3-5,7-8,10-11,19,21,23H,6,9,12-18H2,1-2H3
• InChIKey: PUZNYJCFWTVBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• 别名: N-methyl-N-(1-methyl-4-piperidinyl)-5-[(4-phenyl-1-azepanyl)carbonyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5083187
• LogD (pH = 7.4): 2.2934103
• Log P: 3.4986312
• 摩尔折射率: 124.3527 cm^3
• 极化性: 47.017006 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.89
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4