(3R,5R)-5-(morpholine-4-carbonyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 744109
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCc2cc3c(cc2)CCCC3)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H31N3O3/c26-21(24-13-16-5-6-17-3-1-2-4-18(17)11-16)19-12-20(15-23-14-19)22(27)25-7-9-28-10-8-25/h5-6,11,19-20,23H,1-4,7-10,12-15H2,(H,24,26)/t19-,20-/m1/s1
• InChIKey: WRPODUMSIISQGA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(morpholine-4-carbonyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(morpholine-4-carbonyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(morpholin-4-ylcarbonyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.653729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6048778
• LogD (pH = 7.4): -0.12877198
• Log P: 1.4301615
• 摩尔折射率: 108.511 cm^3
• 极化性: 42.087605 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4