(1r,4r)-4-methyl-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}cyclohexane-1-carboxamide

• ChemBase编号: 845901
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(Cc2ccncc2)CC(OCC1)CCNC(=O)[C@@H]1CC[C@H](CC1)C
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)NCCC1OCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C20H31N3O2/c1-16-2-4-18(5-3-16)20(24)22-11-8-19-15-23(12-13-25-19)14-17-6-9-21-10-7-17/h6-7,9-10,16,18-19H,2-5,8,11-15H2,1H3,(H,22,24)/t16-,18-,19?
• InChIKey: TUQSDECZLIOKMX-NTPOMRHGSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-methyl-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-methyl-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}cyclohexane-1-carboxamide
• 别名: trans-4-methyl-N-{2-[4-(pyridin-4-ylmethyl)morpholin-2-yl]ethyl}cyclohexanecarboxamide

理论计算性质

JChem

• 极化性: 39.01813 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.748732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85030854
• LogD (pH = 7.4): 1.9509026
• Log P: 2.0205805
• 摩尔折射率: 99.1983 cm^3

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.61