N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 819400
• 分子式: C23H35N7O
• 平均质量: 425.5703
• 单一同位素质量: 425.29030878
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C23H35N7O/c1-18-26-19(2)30(27-18)14-10-25-23(31)21-6-4-11-29(17-21)22-7-12-28(13-8-22)16-20-5-3-9-24-15-20/h3,5,9,15,21-22H,4,6-8,10-14,16-17H2,1-2H3,(H,25,31)
• InChIKey: TTXLBVZMFFSMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.557279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1446447
• LogD (pH = 7.4): -2.1665547
• Log P: 0.56787884
• 摩尔折射率: 134.0733 cm^3
• 极化性: 47.05779 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.19
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7