1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 522097
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: C1(C(=O)O)(CN(C(=O)CCN2CCN(CCC2)C)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCN1CCCN(CC1)C)C(=O)O
• InChI: InChI=1S/C18H31N3O3/c1-3-7-18(17(23)24)8-4-11-21(15-18)16(22)6-12-20-10-5-9-19(2)13-14-20/h3H,1,4-15H2,2H3,(H,23,24)
• InChIKey: DFAGGVAQTSGMCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.010908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2130525
• LogD (pH = 7.4): -1.9151852
• Log P: -1.9183344
• 摩尔折射率: 95.2782 cm^3
• 极化性: 36.9618 Å^3
• 极化表面积: 64.09 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: 1.31
• LOG S: -2.78
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6