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

• ChemBase编号: 434157
• 分子式: C30H46N4O2
• 平均质量: 494.71184
• 单一同位素质量: 494.36207673
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NCC(CN(C)C)(C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN(CC(CNC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2)(C)C)C
• InChI: InChI=1S/C30H46N4O2/c1-30(2,23-32(3)4)22-31-29(35)13-12-26-21-33(15-14-28(26)34-16-18-36-19-17-34)20-25-10-7-9-24-8-5-6-11-27(24)25/h5-11,26,28H,12-23H2,1-4H3,(H,31,35)/t26-,28+/m0/s1
• InChIKey: VIXOYZSVZPJUCW-XTEPFMGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.164057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.185883
• LogD (pH = 7.4): -0.98764586
• Log P: 3.227657
• 摩尔折射率: 149.223 cm^3
• 极化性: 59.74696 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -1.3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9