3-[(3S,4R)-4-(dimethylamino)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase编号: 546100
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc2c(cc1)cccc2)N(C)C)CCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc2c(c1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C26H35N5O/c1-30(2)25-12-14-31(17-20-7-8-21-5-3-4-6-22(21)15-20)18-23(25)9-10-26(32)28-13-11-24-16-27-19-29-24/h3-8,15-16,19,23,25H,9-14,17-18H2,1-2H3,(H,27,29)(H,28,32)/t23-,25+/m0/s1
• InChIKey: JKVHQLUMXXWAEB-UKILVPOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7241535
• LogD (pH = 7.4): -0.63992906
• Log P: 2.3203657
• 摩尔折射率: 130.2493 cm^3
• 极化性: 51.762547 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.19
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8