(butan-2-yl)[2-methyl-2-(morpholin-4-ylmethyl)propyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 556302
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: N(CC(CN1CCOCC1)(C)C)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(CC(CN1CCOCC1)(C)C)Cc1ccncc1)C
• InChI: InChI=1S/C19H33N3O/c1-5-17(2)22(14-18-6-8-20-9-7-18)16-19(3,4)15-21-10-12-23-13-11-21/h6-9,17H,5,10-16H2,1-4H3
• InChIKey: ZHQPHXIKECHBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[2-methyl-2-(morpholin-4-ylmethyl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [2-methyl-2-(morpholin-4-ylmethyl)propyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-(2,2-dimethyl-3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1060799
• LogD (pH = 7.4): 0.35991612
• Log P: 2.8246546
• 摩尔折射率: 96.8535 cm^3
• 极化性: 38.24649 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.02
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8