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

• ChemBase编号: 402693
• 分子式: C31H39N3O3
• 平均质量: 501.65966
• 单一同位素质量: 501.29914212
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NCc1c(OC)cccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H39N3O3/c1-36-30-12-5-3-8-25(30)21-32-31(35)14-13-27-23-33(16-15-29(27)34-17-19-37-20-18-34)22-26-10-6-9-24-7-2-4-11-28(24)26/h2-12,27,29H,13-23H2,1H3,(H,32,35)/t27-,29+/m0/s1
• InChIKey: RRMNPTASZJFGFN-LMSSTIIKSA-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-1-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(2-methoxybenzyl)-3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.683068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33839977
• LogD (pH = 7.4): 1.4422714
• Log P: 3.7441795
• 摩尔折射率: 148.655 cm^3
• 极化性: 59.264427 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: -2.73
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8