(4S)-3,3,4-trimethyl-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidin-4-ol

• ChemBase编号: 485549
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C19H30N4O2/c1-18(2)14-23(8-6-19(18,3)25)16-13-15(5-7-20-16)17(24)22-11-9-21(4)10-12-22/h5,7,13,25H,6,8-12,14H2,1-4H3/t19-/m0/s1
• InChIKey: AYLCTPIXLSKPRZ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.504039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20524566
• LogD (pH = 7.4): 1.0710592
• Log P: 1.1734982
• 摩尔折射率: 100.6869 cm^3
• 极化性: 38.03406 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.21
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2