1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 442503
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: n1c(sc(c1)CN1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cnc(s1)C)NCc1ccccn1
• InChI: InChI=1S/C22H31N5OS/c1-17-24-15-21(29-17)16-26-10-7-20(8-11-26)27-12-5-18(6-13-27)22(28)25-14-19-4-2-3-9-23-19/h2-4,9,15,18,20H,5-8,10-14,16H2,1H3,(H,25,28)
• InChIKey: FHGHEHWYINTAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(2-methyl-1,3-thiazol-5-yl)methyl]-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5287337
• LogD (pH = 7.4): -1.4775792
• Log P: 0.9338623
• 摩尔折射率: 116.5193 cm^3
• 极化性: 45.299732 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.98
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6