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

• ChemBase编号: 735975
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(Cc2cc(OC)ccc2)CC(NCC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C22H37N3O2/c1-22(2,18-24-10-12-27-13-11-24)17-23-20-7-5-9-25(16-20)15-19-6-4-8-21(14-19)26-3/h4,6,8,14,20,23H,5,7,9-13,15-18H2,1-3H3
• InChIKey: MKOWBGCIUWBFDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.707492
• LogD (pH = 7.4): 0.15923484
• Log P: 2.6899114
• 摩尔折射率: 111.7178 cm^3
• 极化性: 44.29705 Å^3
• 极化表面积: 36.97 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -0.66
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 7