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

• ChemBase编号: 381978
• 分子式: C31H39N3O3
• 平均质量: 501.65966
• 单一同位素质量: 501.29914212
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc2c(cc1)cccc2)CCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H39N3O3/c1-36-30-9-5-4-8-27(30)21-32-31(35)13-12-28-23-33(15-14-29(28)34-16-18-37-19-17-34)22-24-10-11-25-6-2-3-7-26(25)20-24/h2-11,20,28-29H,12-19,21-23H2,1H3,(H,32,35)/t28-,29+/m0/s1
• InChIKey: BGDBYYQPJJKHKA-URLMMPGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.663913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2505481
• LogD (pH = 7.4): 1.798634
• Log P: 3.7441795
• 摩尔折射率: 148.655 cm^3
• 极化性: 59.26366 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.77
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8