2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(1-methylpiperidin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 540671
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(C1CCN(CC1)C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O)C
• InChI: InChI=1S/C20H29N5O2/c1-22-9-6-15(7-10-22)23(2)19(27)14-4-5-18-17(12-14)21-20(24(18)3)25-11-8-16(26)13-25/h4-5,12,15-16,26H,6-11,13H2,1-3H3/t16-/m0/s1
• InChIKey: XHYMXLUKHDQNCT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(1-methylpiperidin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(1-methylpiperidin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N,1-dimethyl-N-(1-methyl-4-piperidinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1855633
• LogD (pH = 7.4): -0.28885618
• Log P: 0.85837233
• 摩尔折射率: 106.9489 cm^3
• 极化性: 41.31641 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.12
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3