[3-(cyclopropylmethyl)-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 329408
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c(N2CCCC2)nccn1)N1CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccnc1N1CCCC1)CC1CC1
• InChI: InChI=1S/C18H28N4O/c23-14-18(12-15-4-5-15)6-3-11-22(13-18)17-16(19-7-8-20-17)21-9-1-2-10-21/h7-8,15,23H,1-6,9-14H2
• InChIKey: AVPKBBRPYYQIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[3-(pyrrolidin-1-yl)pyrazin-2-yl]piperidin-3-yl]methanol
• 别名: [3-(cyclopropylmethyl)-1-(3-pyrrolidin-1-ylpyrazin-2-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.070039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3731642
• LogD (pH = 7.4): 2.3736937
• Log P: 2.3737004
• 摩尔折射率: 93.5042 cm^3
• 极化性: 35.030552 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.52
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5