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

• ChemBase编号: 374658
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)Nc1ccc(cc1)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H37N3O3/c1-35-27-12-10-26(11-13-27)31-30(34)14-9-25-22-32(16-15-29(25)33-17-19-36-20-18-33)21-24-7-4-6-23-5-2-3-8-28(23)24/h2-8,10-13,25,29H,9,14-22H2,1H3,(H,31,34)/t25-,29+/m0/s1
• InChIKey: VOJTVZTYISGSCR-ABYGYWHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.78966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.045304287
• LogD (pH = 7.4): 1.7353668
• Log P: 4.037275
• 摩尔折射率: 145.6008 cm^3
• 极化性: 57.408913 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -3.34
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7