3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 364836
• 分子式: C30H44N4O2
• 平均质量: 492.69596
• 单一同位素质量: 492.34642667
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NCCN1CCCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2)NCCN1CCCCC1
• InChI: InChI=1S/C30H44N4O2/c35-30(31-14-18-32-15-4-1-5-16-32)12-11-27-24-33(17-13-29(27)34-19-21-36-22-20-34)23-26-9-6-8-25-7-2-3-10-28(25)26/h2-3,6-10,27,29H,1,4-5,11-24H2,(H,31,35)/t27-,29+/m0/s1
• InChIKey: WHAMMPTUUXMELT-LMSSTIIKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.064539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.858954
• LogD (pH = 7.4): -0.3175741
• Log P: 3.0463881
• 摩尔折射率: 147.7403 cm^3
• 极化性: 59.008232 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -1.91
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9