(2R,6S)-2,6-dimethyl-4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}morpholine

• ChemBase编号: 751260
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: N1(C2CCN(Cc3n(ccn3)CCC)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H32N4O/c1-4-8-21-11-7-19-18(21)14-20-9-5-17(6-10-20)22-12-15(2)23-16(3)13-22/h7,11,15-17H,4-6,8-10,12-14H2,1-3H3/t15-,16+
• InChIKey: UNVPJOXUCWDJFH-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[(1-propylimidazol-2-yl)methyl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9154636
• LogD (pH = 7.4): 0.27764475
• Log P: 1.6138011
• 摩尔折射率: 94.415 cm^3
• 极化性: 36.972164 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.32
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5