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

• ChemBase编号: 853121
• 分子式: C26H35N5O
• 平均质量: 433.589
• 单一同位素质量: 433.28416077
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CC[C@@H]1[C@@H](CCN(C1)Cc1cnccc1)N(C)C
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccnc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H35N5O/c1-30(2)25-12-15-31(18-20-6-5-13-27-16-20)19-22(25)9-10-26(32)28-14-11-21-17-29-24-8-4-3-7-23(21)24/h3-8,13,16-17,22,25,29H,9-12,14-15,18-19H2,1-2H3,(H,28,32)/t22-,25+/m0/s1
• InChIKey: VJEZUFSXICOGKA-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.746659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2803981
• LogD (pH = 7.4): -0.3565751
• Log P: 2.300625
• 摩尔折射率: 130.3517 cm^3
• 极化性: 51.74955 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: 1.2
• LOG S: -3.27
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8