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

• ChemBase编号: 622486
• 分子式: C31H40N4O2
• 平均质量: 500.6749
• 单一同位素质量: 500.31512654
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc2c(cc1)cccc2)CCC(=O)Nc1cc(N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N(C)C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C31H40N4O2/c1-33(2)29-9-5-8-28(21-29)32-31(36)13-12-27-23-34(15-14-30(27)35-16-18-37-19-17-35)22-24-10-11-25-6-3-4-7-26(25)20-24/h3-11,20-21,27,30H,12-19,22-23H2,1-2H3,(H,32,36)/t27-,30+/m0/s1
• InChIKey: XPEUZSABXIAJJF-BHBYDHKZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.109161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2844916
• LogD (pH = 7.4): 2.3571372
• Log P: 4.30299
• 摩尔折射率: 153.5662 cm^3
• 极化性: 59.733368 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.93
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7