N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-(pyridin-2-ylmethyl)piperidin-3-amine

• ChemBase编号: 770239
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(Cc2ncccc2)CC(NCC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: CC(CN1CCOCC1)(CNC1CCCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C20H34N4O/c1-20(2,17-23-10-12-25-13-11-23)16-22-19-7-5-9-24(15-19)14-18-6-3-4-8-21-18/h3-4,6,8,19,22H,5,7,9-17H2,1-2H3
• InChIKey: UFSLOEGXVQNYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-(pyridin-2-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-(pyridin-2-ylmethyl)piperidin-3-amine
• 别名: N-[2,2-dimethyl-3-(4-morpholinyl)propyl]-1-(2-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3045118
• LogD (pH = 7.4): -0.8014977
• Log P: 1.7113822
• 摩尔折射率: 102.5755 cm^3
• 极化性: 40.88045 Å^3
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -0.38
• 极化表面积: 40.63 Å^2
• 可自由旋转的化学键: 7